/21H2O/21-agua/Neutral/water CONF57

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF57_orca
O	-0.502509	-1.543953	2.246823
H	-0.456622	-1.041766	1.400286
H	-1.103890	-1.008800	2.797964
H	2.884399	-1.493357	1.568708
H	-2.414938	2.182318	0.751755
H	-2.128966	3.751712	-2.428936
O	0.575191	4.782581	-0.776182
H	-0.194803	4.331098	-1.180627
O	-1.909749	-2.900877	-1.726281
H	-2.488580	-3.348181	-2.352283
H	1.325237	4.243474	-1.048128
H	-1.110883	-3.485648	-1.633528
O	-2.511078	1.692153	-0.089961
H	-1.756039	1.054753	-0.065094
O	3.215043	-2.123413	0.876714
H	4.021486	-2.502630	1.240409
O	-1.432100	3.336719	-1.911091
H	-1.886042	2.755276	-1.251409
O	0.448561	1.760343	-3.204580
H	0.121123	0.856212	-3.047847
H	-0.222674	2.337410	-2.789940
O	3.721340	-0.864356	-1.547996
H	3.571564	-1.217017	-0.648326
H	3.341389	0.033279	-1.551779
O	-2.354889	0.273476	3.392295
H	-3.048314	0.023738	2.729402
H	-2.767528	0.165012	4.255195
O	1.984073	-2.390358	-2.838399
H	2.674894	-1.830556	-2.393681
H	2.235417	-2.439071	-3.765857
O	-2.857377	-2.755600	0.873764
H	-2.567166	-2.795480	-0.059638
H	-2.052889	-2.533940	1.365149
O	-2.010456	2.798772	2.419361
H	-2.699332	3.359960	2.789198
H	-2.096391	1.934849	2.880869
O	2.607943	1.745194	-1.621330
H	1.814545	1.790461	-2.216592
H	3.191538	2.456804	-1.903273
O	-0.394997	0.038042	0.059610
H	-0.211538	-0.287750	-0.850866
H	0.354201	0.623075	0.322858
O	1.080369	-3.894265	1.117837
H	1.866982	-3.323183	1.009159
H	0.425879	-3.312648	1.523905
O	1.647175	1.583517	0.920355
H	2.069765	1.764823	0.054441
H	1.270733	2.433922	1.256486
O	2.162472	-0.454339	2.663716
H	2.051971	0.328888	2.085398
H	1.273780	-0.849607	2.685646
O	0.530390	3.849179	1.815002
H	-0.366484	3.536034	2.030597
H	0.460843	4.263398	0.929363
O	-0.213950	-0.852155	-2.501306
H	0.589012	-1.400279	-2.656342
H	-0.938493	-1.497261	-2.381033
O	0.340007	-4.302236	-1.469277
H	0.958505	-3.733476	-1.957516
H	0.586915	-4.176955	-0.525072
O	-4.055840	-0.352641	1.408883
H	-3.676514	0.282867	0.781501
H	-3.675291	-1.221226	1.148960

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	0.985354
O1	H3	0.975605
H4	O15	0.992548
H5	O13	0.978770
H6	O17	0.962291
O7	H11	0.962891
O7	H8	0.979951
O9	H12	0.994358
O9	H10	0.962811
O13	H14	0.988424
O15	H16	0.962512
O17	H18	0.989606
O19	H20	0.974286
O19	H21	0.977491
O22	H23	0.977859
O22	H24	0.974744
O25	H27	0.962617
O25	H26	0.991279
O28	H29	0.994176
O28	H30	0.962146
O31	H33	0.968397
O31	H32	0.978290
O34	H36	0.983228
O34	H35	0.962425
O37	H38	0.992908
O37	H39	0.962530
O40	H41	0.984258
O40	H42	0.986337
O43	H44	0.978113
O43	H45	0.965156
O46	H47	0.980439
O46	H48	0.988879
O49	H51	0.972878
O49	H50	0.979850
O52	H54	0.980189
O52	H53	0.974127
O55	H57	0.977543
O55	H56	0.984492
O58	H59	0.971805
O58	H60	0.983962
O61	H63	0.983269
O61	H62	0.970241

Solvation input


CPCM Dielectric	-0.13256268Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.10150859	Eh
Nuclear Repulsion	2596.64234326	Eh
Electronic Energy	-4198.74385186	Eh
One Electron Energy	-7389.51257261	Eh
Two Electron Energy	3190.76872075	Eh
Potential Energy	-3193.98890902	Eh
Kinetic Energy	1591.88740043	Eh
Virial Ratio	2.00641635

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75948	-0.01404	-0.77351
y	1.79703	0.35411	2.15115
z	-1.09574	-0.15513	-1.25087
μ [Debye]			6.62353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.10150859	Eh
Dispersion correction	-0.03158775	Eh
Final Single Point Energy	-1601.91825334	Eh
CPCM Dielectric	-0.13256268	Eh
Nuclear Repulsion	2596.64234326	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF57_orca
O	-0.503014	-1.544572	2.245136
H	-0.458262	-1.042251	1.399164
H	-1.100527	-1.007663	2.798791
H	2.883405	-1.493430	1.567140
H	-2.416222	2.182133	0.751239
H	-2.126358	3.753203	-2.430254
O	0.576880	4.783478	-0.775572
H	-0.193717	4.332805	-1.180019
O	-1.910471	-2.902817	-1.726089
H	-2.489001	-3.351175	-2.351129
H	1.326327	4.243251	-1.047216
H	-1.109648	-3.484910	-1.636347
O	-2.511782	1.692378	-0.090802
H	-1.757270	1.054346	-0.065581
O	3.216307	-2.123621	0.876112
H	4.023933	-2.499804	1.240908
O	-1.431163	3.337768	-1.910404
H	-1.887210	2.756719	-1.251709
O	0.448371	1.760577	-3.204227
H	0.118411	0.857087	-3.048570
H	-0.221371	2.339190	-2.789261
O	3.721225	-0.864429	-1.548773
H	3.574838	-1.218032	-0.648812
H	3.341826	0.033456	-1.550164
O	-2.354001	0.272153	3.391938
H	-3.051086	0.031516	2.729691
H	-2.766042	0.164902	4.255352
O	1.983295	-2.389496	-2.838586
H	2.674842	-1.830074	-2.394626
H	2.235621	-2.441648	-3.765662
O	-2.858326	-2.756662	0.874700
H	-2.568352	-2.798926	-0.058979
H	-2.053321	-2.533786	1.366217
O	-2.010877	2.798407	2.418847
H	-2.698986	3.359975	2.789439
H	-2.096588	1.934562	2.880767
O	2.607299	1.745361	-1.620620
H	1.816884	1.788246	-2.219868
H	3.191157	2.457202	-1.901467
O	-0.396129	0.037292	0.059121
H	-0.212550	-0.287597	-0.851696
H	0.352888	0.622431	0.323241
O	1.081212	-3.895239	1.118713
H	1.868510	-3.324179	1.011948
H	0.426004	-3.313853	1.524744
O	1.645479	1.582969	0.920292
H	2.069055	1.765448	0.055120
H	1.270538	2.433424	1.258147
O	2.162386	-0.454037	2.663689
H	2.050904	0.329409	2.085825
H	1.274309	-0.850943	2.684930
O	0.530195	3.849553	1.815317
H	-0.366958	3.537178	2.031150
H	0.461055	4.263647	0.929527
O	-0.215192	-0.852274	-2.502657
H	0.589338	-1.398189	-2.657343
H	-0.938179	-1.499245	-2.380648
O	0.340243	-4.302853	-1.469479
H	0.956883	-3.732177	-1.958328
H	0.587533	-4.177434	-0.525426
O	-4.055580	-0.353850	1.409742
H	-3.679211	0.282937	0.781622
H	-3.673381	-1.221537	1.148884

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	0.984885
O1	H3	0.975616
H4	O15	0.992716
H5	O13	0.978787
H6	O17	0.962355
O7	H11	0.962968
O7	H8	0.980053
O9	H12	0.994084
O9	H10	0.962495
O13	H14	0.988438
O15	H16	0.962730
O17	H18	0.989685
O19	H20	0.974370
O19	H21	0.977519
O22	H23	0.977954
O22	H24	0.974753
O25	H27	0.962686
O25	H26	0.991163
O28	H29	0.994128
O28	H30	0.962215
O31	H33	0.969173
O31	H32	0.978585
O34	H36	0.983333
O34	H35	0.962388
O37	H38	0.992821
O37	H39	0.962540
O40	H41	0.984298
O40	H42	0.986496
O43	H44	0.978441
O43	H45	0.965489
O46	H47	0.980427
O46	H48	0.988939
O49	H51	0.972968
O49	H50	0.979869
O52	H54	0.980244
O52	H53	0.974190
O55	H57	0.977838
O55	H56	0.984489
O58	H59	0.972054
O58	H60	0.983930
O61	H63	0.983363
O61	H62	0.970405

Solvation input


CPCM Dielectric	-0.13250391Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.10149603	Eh
Nuclear Repulsion	2596.42571156	Eh
Electronic Energy	-4198.52720759	Eh
One Electron Energy	-7389.10193305	Eh
Two Electron Energy	3190.57472547	Eh
Potential Energy	-3193.98159453	Eh
Kinetic Energy	1591.88009850	Eh
Virial Ratio	2.00642096

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75136	-0.01223	-0.76360
y	1.81126	0.35473	2.16599
z	-1.09210	-0.15502	-1.24711
μ [Debye]			6.64275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.10149603	Eh
Dispersion correction	-0.03157899	Eh
Final Single Point Energy	-1601.91826214	Eh
CPCM Dielectric	-0.13250391	Eh
Nuclear Repulsion	2596.42571156	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF57_orca
O	-0.503014	-1.544572	2.245136
H	-0.458262	-1.042251	1.399164
H	-1.100527	-1.007663	2.798791
H	2.883405	-1.493430	1.567140
H	-2.416222	2.182133	0.751239
H	-2.126358	3.753203	-2.430254
O	0.576880	4.783478	-0.775572
H	-0.193717	4.332805	-1.180019
O	-1.910471	-2.902817	-1.726089
H	-2.489001	-3.351175	-2.351129
H	1.326327	4.243251	-1.047216
H	-1.109648	-3.484910	-1.636347
O	-2.511782	1.692378	-0.090802
H	-1.757270	1.054346	-0.065581
O	3.216307	-2.123621	0.876112
H	4.023933	-2.499804	1.240908
O	-1.431163	3.337768	-1.910404
H	-1.887210	2.756719	-1.251709
O	0.448371	1.760577	-3.204227
H	0.118411	0.857087	-3.048570
H	-0.221371	2.339190	-2.789261
O	3.721225	-0.864429	-1.548773
H	3.574838	-1.218032	-0.648812
H	3.341826	0.033456	-1.550164
O	-2.354001	0.272153	3.391938
H	-3.051086	0.031516	2.729691
H	-2.766042	0.164902	4.255352
O	1.983295	-2.389496	-2.838586
H	2.674842	-1.830074	-2.394626
H	2.235621	-2.441648	-3.765662
O	-2.858326	-2.756662	0.874700
H	-2.568352	-2.798926	-0.058979
H	-2.053321	-2.533786	1.366217
O	-2.010877	2.798407	2.418847
H	-2.698986	3.359975	2.789439
H	-2.096588	1.934562	2.880767
O	2.607299	1.745361	-1.620620
H	1.816884	1.788246	-2.219868
H	3.191157	2.457202	-1.901467
O	-0.396129	0.037292	0.059121
H	-0.212550	-0.287597	-0.851696
H	0.352888	0.622431	0.323241
O	1.081212	-3.895239	1.118713
H	1.868510	-3.324179	1.011948
H	0.426004	-3.313853	1.524744
O	1.645479	1.582969	0.920292
H	2.069055	1.765448	0.055120
H	1.270538	2.433424	1.258147
O	2.162386	-0.454037	2.663689
H	2.050904	0.329409	2.085825
H	1.274309	-0.850943	2.684930
O	0.530195	3.849553	1.815317
H	-0.366958	3.537178	2.031150
H	0.461055	4.263647	0.929527
O	-0.215192	-0.852274	-2.502657
H	0.589338	-1.398189	-2.657343
H	-0.938179	-1.499245	-2.380648
O	0.340243	-4.302853	-1.469479
H	0.956883	-3.732177	-1.958328
H	0.587533	-4.177434	-0.525426
O	-4.055580	-0.353850	1.409742
H	-3.679211	0.282937	0.781622
H	-3.673381	-1.221537	1.148884

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	0.984885
O1	H3	0.975616
H4	O15	0.992716
H5	O13	0.978787
H6	O17	0.962355
O7	H11	0.962968
O7	H8	0.980053
O9	H12	0.994084
O9	H10	0.962495
O13	H14	0.988438
O15	H16	0.962730
O17	H18	0.989685
O19	H20	0.974370
O19	H21	0.977519
O22	H23	0.977954
O22	H24	0.974753
O25	H27	0.962686
O25	H26	0.991163
O28	H29	0.994128
O28	H30	0.962215
O31	H33	0.969173
O31	H32	0.978585
O34	H36	0.983333
O34	H35	0.962388
O37	H38	0.992821
O37	H39	0.962540
O40	H41	0.984298
O40	H42	0.986496
O43	H44	0.978441
O43	H45	0.965489
O46	H47	0.980427
O46	H48	0.988939
O49	H51	0.972968
O49	H50	0.979869
O52	H54	0.980244
O52	H53	0.974190
O55	H57	0.977838
O55	H56	0.984489
O58	H59	0.972054
O58	H60	0.983930
O61	H63	0.983363
O61	H62	0.970405

Solvation input


CPCM Dielectric	-0.13250424Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1602.10151653	Eh
Nuclear Repulsion	2596.42571156	Eh
Electronic Energy	-4198.52722810	Eh
One Electron Energy	-7389.10308849	Eh
Two Electron Energy	3190.57586039	Eh
Potential Energy	-3193.98293240	Eh
Kinetic Energy	1591.88141586	Eh
Virial Ratio	2.00642014

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.75136	-0.01227	-0.76363
y	1.81126	0.35480	2.16606
z	-1.09210	-0.15510	-1.24720
μ [Debye]			6.64302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.10151653	Eh
Dispersion correction	-0.03157899	Eh
Final Single Point Energy	-1601.91828265	Eh
CPCM Dielectric	-0.13250424	Eh
Nuclear Repulsion	2596.42571156	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/water CONF57_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495593
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42O21
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results