/7H2O/7H2O-solo/gas CONF22

Title:	/7H2O/7H2O-solo/gas CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496223
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF22_orca
O	-0.374977	1.065272	-2.052280
H	-0.207794	1.725077	-1.368665
H	-1.230824	0.690881	-1.784013
H	3.147586	0.669278	0.388471
O	0.509333	-0.198470	2.182887
H	0.115258	0.636788	1.897575
O	-0.816358	-1.819990	0.482403
H	-0.139996	-1.904156	-0.201920
H	1.403058	-0.200155	1.793399
H	-0.354203	-1.341822	1.214287
O	2.830588	-0.206071	0.614442
H	2.382529	-0.538192	-0.185072
O	1.249475	-1.001596	-1.521319
H	1.570289	-1.394568	-2.334641
H	0.694250	-0.227431	-1.779095
O	-2.392559	0.014141	-0.418352
H	-3.313264	-0.250745	-0.419614
H	-1.857602	-0.764672	-0.073678
O	-0.934036	1.972643	0.812550
H	-1.625429	1.353418	0.505759
H	-1.388675	2.683228	1.267372

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.964688
O1	H3	0.971910
H4	O11	0.958012
O5	H6	0.966620
O5	H9	0.974909
O7	H10	0.988881
O7	H8	0.965840
O11	H12	0.974825
O13	H14	0.958562
O13	H15	0.986942
O16	H18	1.005748
O16	H17	0.958052
O19	H21	0.958379
O19	H20	0.977540

Total SCF energy

	Value	Units
Total Energy	-533.96757822	Eh
Nuclear Repulsion	394.82310441	Eh
Electronic Energy	-928.79068262	Eh
One Electron Energy	-1522.74096452	Eh
Two Electron Energy	593.95028190	Eh
Potential Energy	-1064.72913184	Eh
Kinetic Energy	530.76155362	Eh
Virial Ratio	2.00604042

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78887	0.07607	-0.71280
y	1.23611	-0.15478	1.08133
z	-1.06584	-0.01360	-1.07944
μ [Debye]			4.28544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96757822	Eh
Dispersion correction	-0.007529	Eh
Final Single Point Energy	-533.91588271	Eh
Nuclear Repulsion	394.82310441	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF22_orca
O	-0.374860	1.064039	-2.055786
H	-0.209182	1.725109	-1.373904
H	-1.228581	0.687359	-1.783842
H	3.146701	0.665647	0.394465
O	0.507791	-0.196757	2.182343
H	0.114012	0.638626	1.895134
O	-0.815045	-1.821203	0.481257
H	-0.138023	-1.902498	-0.203166
H	1.401495	-0.198829	1.792926
H	-0.354516	-1.343684	1.214807
O	2.829394	-0.210730	0.615638
H	2.382823	-0.538144	-0.186281
O	1.250987	-0.997504	-1.522662
H	1.570627	-1.392404	-2.335260
H	0.690068	-0.227178	-1.781684
O	-2.392470	0.012983	-0.416410
H	-3.313042	-0.253091	-0.417808
H	-1.855291	-0.764696	-0.070031
O	-0.933551	1.973670	0.815771
H	-1.625188	1.357294	0.505452
H	-1.387510	2.684851	1.269522

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.964067
O1	H3	0.971947
H4	O11	0.957934
O5	H6	0.967169
O5	H9	0.974862
O7	H10	0.989043
O7	H8	0.966128
O11	H12	0.974525
O13	H14	0.958348
O13	H15	0.987484
O16	H18	1.006640
O16	H17	0.958254
O19	H21	0.957991
O19	H20	0.977026

Total SCF energy

	Value	Units
Total Energy	-533.96756122	Eh
Nuclear Repulsion	394.78947895	Eh
Electronic Energy	-928.75704017	Eh
One Electron Energy	-1522.66990620	Eh
Two Electron Energy	593.91286603	Eh
Potential Energy	-1064.72968515	Eh
Kinetic Energy	530.76212393	Eh
Virial Ratio	2.00603931

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79083	0.07644	-0.71439
y	1.23969	-0.15378	1.08591
z	-1.06540	-0.01523	-1.08063
μ [Debye]			4.29655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96756122	Eh
Dispersion correction	-0.00752801	Eh
Final Single Point Energy	-533.91590161	Eh
Nuclear Repulsion	394.78947895	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF22_orca
O	-0.378854	1.056539	-2.064730
H	-0.213881	1.724387	-1.390452
H	-1.230457	0.680881	-1.784340
H	3.145288	0.654606	0.407322
O	0.502303	-0.190434	2.181730
H	0.110745	0.644688	1.887113
O	-0.811237	-1.822635	0.479072
H	-0.132045	-1.899853	-0.204440
H	1.395526	-0.198101	1.791098
H	-0.354392	-1.345878	1.215684
O	2.825844	-0.223041	0.619855
H	2.380381	-0.540968	-0.186275
O	1.249695	-0.990584	-1.525067
H	1.570632	-1.383752	-2.337611
H	0.692001	-0.215944	-1.782709
O	-2.390334	0.010698	-0.409605
H	-3.310309	-0.258477	-0.413401
H	-1.847844	-0.768096	-0.068701
O	-0.931383	1.980541	0.814639
H	-1.622824	1.360519	0.514783
H	-1.382288	2.687772	1.276462

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.963269
O1	H3	0.972093
H4	O11	0.957851
O5	H6	0.968269
O5	H9	0.974936
O7	H10	0.989243
O7	H8	0.966671
O11	H12	0.974351
O13	H15	0.988670
O13	H14	0.958024
O16	H18	1.008480
O16	H17	0.958553
O19	H21	0.957482
O19	H20	0.975926

Total SCF energy

	Value	Units
Total Energy	-533.96754872	Eh
Nuclear Repulsion	394.83146393	Eh
Electronic Energy	-928.79901265	Eh
One Electron Energy	-1522.74940879	Eh
Two Electron Energy	593.95039613	Eh
Potential Energy	-1064.72872994	Eh
Kinetic Energy	530.76118122	Eh
Virial Ratio	2.00604107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77537	0.07361	-0.70177
y	1.24822	-0.15299	1.09523
z	-1.05481	-0.02073	-1.07554
μ [Debye]			4.29014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96754872	Eh
Dispersion correction	-0.00753033	Eh
Final Single Point Energy	-533.91591157	Eh
Nuclear Repulsion	394.83146393	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF22_orca
O	-0.381969	1.055211	-2.065576
H	-0.216467	1.726288	-1.394081
H	-1.233479	0.680225	-1.783619
H	3.146819	0.651468	0.410076
O	0.500507	-0.189073	2.181836
H	0.110769	0.646083	1.885655
O	-0.809435	-1.822701	0.478252
H	-0.130296	-1.898200	-0.205345
H	1.394217	-0.199353	1.792112
H	-0.353636	-1.345048	1.214721
O	2.824880	-0.225320	0.622496
H	2.379223	-0.542660	-0.184032
O	1.251250	-0.986841	-1.525880
H	1.571833	-1.382345	-2.337584
H	0.688395	-0.216534	-1.785845
O	-2.388122	0.009111	-0.409010
H	-3.308133	-0.259339	-0.413339
H	-1.847123	-0.769497	-0.065725
O	-0.930189	1.981118	0.813569
H	-1.622974	1.362694	0.513048
H	-1.379511	2.687583	1.278686

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.963660
O1	H3	0.972205
H4	O11	0.957875
O5	H6	0.968042
O5	H9	0.975043
O7	H10	0.989086
O7	H8	0.966558
O11	H12	0.974578
O13	H15	0.988818
O13	H14	0.958155
O16	H18	1.008343
O16	H17	0.958386
O19	H21	0.957767
O19	H20	0.976070

Total SCF energy

	Value	Units
Total Energy	-533.96759527	Eh
Nuclear Repulsion	394.89913337	Eh
Electronic Energy	-928.86672864	Eh
One Electron Energy	-1522.89035832	Eh
Two Electron Energy	594.02362968	Eh
Potential Energy	-1064.72882447	Eh
Kinetic Energy	530.76122920	Eh
Virial Ratio	2.00604107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.77760	0.07372	-0.70387
y	1.24717	-0.15214	1.09504
z	-1.05431	-0.02073	-1.07504
μ [Debye]			4.29124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96759527	Eh
Dispersion correction	-0.00753141	Eh
Final Single Point Energy	-533.91592059	Eh
Nuclear Repulsion	394.89913337	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF22_orca
O	-0.392554	1.054041	-2.069433
H	-0.221851	1.729297	-1.402294
H	-1.239540	0.674656	-1.778223
H	3.152394	0.643501	0.417502
O	0.498713	-0.187977	2.181894
H	0.110296	0.646308	1.884255
O	-0.806047	-1.821729	0.477343
H	-0.126910	-1.894503	-0.206010
H	1.394408	-0.199024	1.796565
H	-0.352622	-1.341174	1.213034
O	2.823251	-0.231417	0.627390
H	2.375822	-0.544085	-0.180605
O	1.251855	-0.980862	-1.526781
H	1.573250	-1.378227	-2.337654
H	0.683238	-0.215568	-1.789342
O	-2.385329	0.008016	-0.407178
H	-3.304496	-0.261869	-0.412635
H	-1.844379	-0.771944	-0.068401
O	-0.926838	1.982441	0.811718
H	-1.620897	1.366330	0.506976
H	-1.375254	2.686666	1.282269

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.964461
O1	H3	0.972688
H4	O11	0.958055
O5	H6	0.967206
O5	H9	0.975126
O7	H10	0.988822
O7	H8	0.966175
O11	H12	0.975095
O13	H15	0.988908
O13	H14	0.958493
O16	H18	1.007836
O16	H17	0.957985
O19	H21	0.958346
O19	H20	0.976821

Total SCF energy

	Value	Units
Total Energy	-533.96769634	Eh
Nuclear Repulsion	395.00321729	Eh
Electronic Energy	-928.97091362	Eh
One Electron Energy	-1523.09901660	Eh
Two Electron Energy	594.12810298	Eh
Potential Energy	-1064.72711877	Eh
Kinetic Energy	530.75942244	Eh
Virial Ratio	2.00604469

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76797	0.07144	-0.69653
y	1.24466	-0.15275	1.09191
z	-1.05250	-0.01932	-1.07181
μ [Debye]			4.27309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96769634	Eh
Dispersion correction	-0.00753476	Eh
Final Single Point Energy	-533.91592382	Eh
Nuclear Repulsion	395.00321729	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF22_orca
O	-0.401500	1.051545	-2.074679
H	-0.227317	1.731821	-1.413584
H	-1.245877	0.671738	-1.775574
H	3.158081	0.635277	0.425806
O	0.496603	-0.186646	2.182317
H	0.109751	0.647064	1.881159
O	-0.802304	-1.820960	0.475952
H	-0.123433	-1.891346	-0.207881
H	1.393332	-0.200291	1.799355
H	-0.349208	-1.341269	1.212636
O	2.821943	-0.238018	0.631696
H	2.373438	-0.544196	-0.178319
O	1.251279	-0.976099	-1.527132
H	1.573831	-1.373456	-2.337571
H	0.682079	-0.211643	-1.790497
O	-2.382923	0.006868	-0.409126
H	-3.302141	-0.262899	-0.413831
H	-1.843424	-0.769439	-0.059508
O	-0.924645	1.984398	0.808248
H	-1.617825	1.365313	0.507027
H	-1.373275	2.685121	1.283864

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.964449
O1	H3	0.972980
H4	O11	0.958135
O5	H6	0.967173
O5	H9	0.975176
O7	H10	0.988991
O7	H8	0.966151
O11	H12	0.975206
O13	H15	0.988809
O13	H14	0.958511
O16	H18	1.007941
O16	H17	0.957997
O19	H21	0.958380
O19	H20	0.976985

Total SCF energy

	Value	Units
Total Energy	-533.96776382	Eh
Nuclear Repulsion	395.07209831	Eh
Electronic Energy	-929.03986213	Eh
One Electron Energy	-1523.23795722	Eh
Two Electron Energy	594.19809509	Eh
Potential Energy	-1064.72716053	Eh
Kinetic Energy	530.75939671	Eh
Virial Ratio	2.00604486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75653	0.06890	-0.68763
y	1.24822	-0.15452	1.09370
z	-1.03335	-0.02287	-1.05622
μ [Debye]			4.24155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96776382	Eh
Dispersion correction	-0.0075371	Eh
Final Single Point Energy	-533.9159224	Eh
Nuclear Repulsion	395.07209831	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF22_orca
O	-0.407681	1.048285	-2.079696
H	-0.232579	1.734685	-1.426159
H	-1.251492	0.671841	-1.774562
H	3.163250	0.628680	0.432627
O	0.495259	-0.184707	2.183968
H	0.111237	0.649515	1.878467
O	-0.800669	-1.820305	0.477043
H	-0.121406	-1.891222	-0.206775
H	1.391453	-0.203800	1.799878
H	-0.347049	-1.342190	1.214958
O	2.821717	-0.243142	0.635235
H	2.373346	-0.544023	-0.176479
O	1.252137	-0.970782	-1.527457
H	1.573984	-1.369878	-2.337035
H	0.679902	-0.209158	-1.792300
O	-2.382178	0.007585	-0.407380
H	-3.301080	-0.264536	-0.414291
H	-1.839640	-0.770052	-0.063669
O	-0.923668	1.985392	0.808766
H	-1.616446	1.365622	0.510075
H	-1.372009	2.685086	1.285106

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.963803
O1	H3	0.973054
H4	O11	0.958002
O5	H6	0.967848
O5	H9	0.975220
O7	H10	0.989385
O7	H8	0.966455
O11	H12	0.974908
O13	H15	0.988770
O13	H14	0.958269
O16	H18	1.008565
O16	H17	0.958373
O19	H21	0.957852
O19	H20	0.976357

Total SCF energy

	Value	Units
Total Energy	-533.96773737	Eh
Nuclear Repulsion	395.03100161	Eh
Electronic Energy	-928.99873898	Eh
One Electron Energy	-1523.15976281	Eh
Two Electron Energy	594.16102383	Eh
Potential Energy	-1064.72858321	Eh
Kinetic Energy	530.76084584	Eh
Virial Ratio	2.00604206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74776	0.06684	-0.68092
y	1.24514	-0.15363	1.09152
z	-1.04138	-0.02129	-1.06267
μ [Debye]			4.24133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96773737	Eh
Dispersion correction	-0.00753402	Eh
Final Single Point Energy	-533.91592879	Eh
Nuclear Repulsion	395.03100161	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF22_orca
O	-0.412633	1.047526	-2.085677
H	-0.236351	1.735749	-1.435097
H	-1.253964	0.669647	-1.774905
H	3.167734	0.623591	0.437137
O	0.496910	-0.185636	2.184270
H	0.111259	0.648791	1.881045
O	-0.800303	-1.820625	0.477821
H	-0.119459	-1.889105	-0.204792
H	1.393262	-0.200987	1.800893
H	-0.350494	-1.339265	1.216197
O	2.823546	-0.247636	0.637041
H	2.374207	-0.544588	-0.175408
O	1.251334	-0.967451	-1.527523
H	1.573479	-1.366676	-2.336850
H	0.679242	-0.205957	-1.792668
O	-2.381682	0.006823	-0.407352
H	-3.300685	-0.264998	-0.415003
H	-1.838897	-0.771673	-0.065655
O	-0.922954	1.984737	0.810261
H	-1.615910	1.367088	0.508758
H	-1.371320	2.683556	1.287790

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.963317
O1	H3	0.973247
H4	O11	0.957843
O5	H6	0.967957
O5	H9	0.975018
O7	H10	0.989563
O7	H8	0.966539
O11	H12	0.974761
O13	H15	0.988668
O13	H14	0.958211
O16	H18	1.008677
O16	H17	0.958390
O19	H21	0.957817
O19	H20	0.976003

Total SCF energy

	Value	Units
Total Energy	-533.96768710	Eh
Nuclear Repulsion	394.93135586	Eh
Electronic Energy	-928.89904297	Eh
One Electron Energy	-1522.95817884	Eh
Two Electron Energy	594.05913588	Eh
Potential Energy	-1064.73012756	Eh
Kinetic Energy	530.76244045	Eh
Virial Ratio	2.00603895

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74608	0.06735	-0.67873
y	1.25661	-0.15633	1.10028
z	-1.03732	-0.02146	-1.05878
μ [Debye]			4.24739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.9676871	Eh
Dispersion correction	-0.00752971	Eh
Final Single Point Energy	-533.91592957	Eh
Nuclear Repulsion	394.93135586	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/gas CONF22_orca
O	-0.412633	1.047526	-2.085677
H	-0.236351	1.735749	-1.435097
H	-1.253964	0.669647	-1.774905
H	3.167734	0.623591	0.437137
O	0.496910	-0.185636	2.184270
H	0.111259	0.648791	1.881045
O	-0.800303	-1.820625	0.477821
H	-0.119459	-1.889105	-0.204792
H	1.393262	-0.200987	1.800893
H	-0.350494	-1.339265	1.216197
O	2.823546	-0.247636	0.637041
H	2.374207	-0.544588	-0.175408
O	1.251334	-0.967451	-1.527523
H	1.573479	-1.366676	-2.336850
H	0.679242	-0.205957	-1.792668
O	-2.381682	0.006823	-0.407352
H	-3.300685	-0.264998	-0.415003
H	-1.838897	-0.771673	-0.065655
O	-0.922954	1.984737	0.810261
H	-1.615910	1.367088	0.508758
H	-1.371320	2.683556	1.287790

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.963317
O1	H3	0.973247
H4	O11	0.957843
O5	H6	0.967957
O5	H9	0.975018
O7	H10	0.989563
O7	H8	0.966539
O11	H12	0.974761
O13	H15	0.988668
O13	H14	0.958211
O16	H18	1.008677
O16	H17	0.958390
O19	H21	0.957817
O19	H20	0.976003

Total SCF energy

	Value	Units
Total Energy	-533.96768384	Eh
Nuclear Repulsion	394.93135586	Eh
Electronic Energy	-928.89903970	Eh
One Electron Energy	-1522.95802940	Eh
Two Electron Energy	594.05898970	Eh
Potential Energy	-1064.72991677	Eh
Kinetic Energy	530.76223293	Eh
Virial Ratio	2.00603933

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.74608	0.06732	-0.67876
y	1.25661	-0.15647	1.10014
z	-1.03732	-0.02148	-1.05880
μ [Debye]			4.24723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-533.96768384	Eh
Dispersion correction	-0.00752971	Eh
Final Single Point Energy	-533.9159263	Eh
Nuclear Repulsion	394.93135586	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges