/9H2O/9Agua-solo/water CONF44

Title:	/9H2O/9Agua-solo/water CONF44_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497236
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/water CONF44_orca
O	2.674277	0.531038	0.282470
H	2.053759	1.085076	-0.251984
H	3.522772	0.983677	0.263479
H	-2.671975	1.600546	-1.032317
H	-2.869104	-1.847013	-0.840510
H	2.315235	-1.118651	-0.495748
O	0.774457	1.856408	-1.092488
H	0.419358	1.070066	-1.560598
O	-0.764106	1.964803	1.285271
H	-0.736107	2.756875	1.830248
H	0.184894	1.984205	-0.327445
H	-0.215210	1.283659	1.752322
O	-2.119278	-1.285132	-0.622468
H	-2.489391	-0.388835	-0.425695
O	-2.915085	1.225269	-0.179338
H	-2.194730	1.518664	0.419743
O	1.888300	-1.918242	-0.852571
H	1.217317	-2.133992	-0.180732
O	-0.010625	-0.483703	-2.350577
H	-0.813428	-0.762230	-1.877026
H	0.694661	-1.016420	-1.931122
O	-0.186923	-2.119100	1.070378
H	-0.952185	-1.855383	0.511428
H	-0.449294	-2.931385	1.513895
O	0.825863	0.108818	2.365144
H	1.584402	0.274977	1.775792
H	0.434664	-0.714073	2.010213

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	0.988758
O1	H3	0.961866
H4	O15	0.963072
H5	O13	0.962025
H6	O17	0.974136
O7	H8	0.981609
O7	H11	0.974273
O9	H12	0.991655
O9	H10	0.961853
O13	H14	0.989470
O15	H16	0.981779
O17	H18	0.973722
O19	H21	0.978345
O19	H20	0.972790
O22	H23	0.983665
O22	H24	0.961953
O25	H26	0.974847
O25	H27	0.977836

Solvation input


CPCM Dielectric	-0.06967734Eh
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	-686.59725565	Eh
Nuclear Repulsion	617.61458233	Eh
Electronic Energy	-1304.21183798	Eh
One Electron Energy	-2177.29579890	Eh
Two Electron Energy	873.08396092	Eh
Potential Energy	-1368.86140207	Eh
Kinetic Energy	682.26414642	Eh
Virial Ratio	2.00635107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08050	-0.39317	-1.47368
y	0.02451	-0.00540	0.01911
z	1.11728	0.32141	1.43869
μ [Debye]			5.23507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59725565	Eh
Dispersion correction	-0.010942	Eh
Final Single Point Energy	-686.52442355	Eh
CPCM Dielectric	-0.06967734	Eh
Nuclear Repulsion	617.61458233	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF44_orca
O	2.674658	0.530747	0.282278
H	2.052434	1.086744	-0.248155
H	3.522508	0.984775	0.263945
H	-2.680323	1.604604	-1.029307
H	-2.865876	-1.846203	-0.846738
H	2.314725	-1.119056	-0.496766
O	0.774159	1.856426	-1.093249
H	0.421322	1.072282	-1.566802
O	-0.764934	1.963529	1.286773
H	-0.732442	2.759797	1.825769
H	0.182556	1.978796	-0.328946
H	-0.211601	1.286148	1.754081
O	-2.117381	-1.284450	-0.623179
H	-2.488940	-0.389597	-0.422902
O	-2.915967	1.223001	-0.176814
H	-2.194727	1.518340	0.420326
O	1.888812	-1.920103	-0.851620
H	1.216155	-2.133416	-0.180648
O	-0.009078	-0.484438	-2.351776
H	-0.812150	-0.759384	-1.876587
H	0.694667	-1.018655	-1.931868
O	-0.186727	-2.120150	1.071563
H	-0.950845	-1.856318	0.510825
H	-0.451114	-2.931351	1.516155
O	0.826423	0.107649	2.366747
H	1.583953	0.273596	1.775949
H	0.432245	-0.713395	2.010689

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	0.988764
O1	H3	0.961939
H4	O15	0.963272
H5	O13	0.962180
H6	O17	0.974166
O7	H8	0.981646
O7	H11	0.974232
O9	H12	0.991665
O9	H10	0.962089
O13	H14	0.989408
O15	H16	0.981829
O17	H18	0.973742
O19	H21	0.978247
O19	H20	0.972792
O22	H23	0.983825
O22	H24	0.962086
O25	H26	0.974901
O25	H27	0.977889

Solvation input


CPCM Dielectric	-0.06973234Eh
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	-686.59717722	Eh
Nuclear Repulsion	617.51047430	Eh
Electronic Energy	-1304.10765152	Eh
One Electron Energy	-2177.08769756	Eh
Two Electron Energy	872.98004604	Eh
Potential Energy	-1368.85760156	Eh
Kinetic Energy	682.26042435	Eh
Virial Ratio	2.00635645

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08822	-0.39432	-1.48253
y	0.04435	-0.00459	0.03976
z	1.10502	0.32097	1.42599
μ [Debye]			5.22951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59717722	Eh
Dispersion correction	-0.01093789	Eh
Final Single Point Energy	-686.52437954	Eh
CPCM Dielectric	-0.06973234	Eh
Nuclear Repulsion	617.5104743	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF44_orca
O	2.673650	0.531983	0.283587
H	2.052972	1.084282	-0.252419
H	3.521571	0.985888	0.264440
H	-2.680886	1.604772	-1.027522
H	-2.863842	-1.845795	-0.848392
H	2.314894	-1.119797	-0.495123
O	0.773034	1.855980	-1.095187
H	0.418301	1.070213	-1.564381
O	-0.763980	1.964145	1.285812
H	-0.730594	2.759563	1.825988
H	0.183977	1.981344	-0.329461
H	-0.213682	1.284510	1.753337
O	-2.116258	-1.283346	-0.623488
H	-2.488790	-0.388344	-0.425404
O	-2.916737	1.223446	-0.175005
H	-2.195044	1.517682	0.422111
O	1.888191	-1.919739	-0.851461
H	1.216337	-2.134437	-0.180120
O	-0.009016	-0.484747	-2.353457
H	-0.811345	-0.760751	-1.877575
H	0.695702	-1.017508	-1.933431
O	-0.186859	-2.120244	1.072007
H	-0.950949	-1.855440	0.511670
H	-0.451905	-2.931375	1.516397
O	0.825876	0.107954	2.367290
H	1.584154	0.274094	1.777535
H	0.433743	-0.714414	2.012003

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	0.988725
O1	H3	0.961960
H4	O15	0.963234
H5	O13	0.962192
H6	O17	0.974145
O7	H8	0.981534
O7	H11	0.974187
O9	H12	0.991621
O9	H10	0.962078
O13	H14	0.989468
O15	H16	0.981816
O17	H18	0.973746
O19	H21	0.978204
O19	H20	0.972817
O22	H23	0.983835
O22	H24	0.962115
O25	H26	0.974884
O25	H27	0.977899

Solvation input


CPCM Dielectric	-0.06971908Eh
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	-686.59724789	Eh
Nuclear Repulsion	617.49577620	Eh
Electronic Energy	-1304.09302409	Eh
One Electron Energy	-2177.06099590	Eh
Two Electron Energy	872.96797181	Eh
Potential Energy	-1368.85919360	Eh
Kinetic Energy	682.26194571	Eh
Virial Ratio	2.00635431

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08306	-0.39392	-1.47698
y	0.03631	-0.00533	0.03098
z	1.10659	0.32121	1.42780
μ [Debye]			5.22217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59724789	Eh
Dispersion correction	-0.01093704	Eh
Final Single Point Energy	-686.52445896	Eh
CPCM Dielectric	-0.06971908	Eh
Nuclear Repulsion	617.4957762	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF44_orca
O	2.673127	0.531506	0.282374
H	2.051654	1.086314	-0.249895
H	3.520828	0.985828	0.264367
H	-2.680126	1.603776	-1.025805
H	-2.862660	-1.844454	-0.849328
H	2.314581	-1.120494	-0.495853
O	0.771588	1.855993	-1.095230
H	0.419188	1.070346	-1.566445
O	-0.763620	1.964124	1.286007
H	-0.729478	2.759891	1.825428
H	0.180275	1.979477	-0.331022
H	-0.213529	1.284477	1.753668
O	-2.114679	-1.282329	-0.625380
H	-2.486790	-0.387349	-0.425837
O	-2.917177	1.223497	-0.173293
H	-2.195796	1.517533	0.424239
O	1.887977	-1.921077	-0.850664
H	1.216382	-2.134767	-0.178765
O	-0.007929	-0.485029	-2.354649
H	-0.810800	-0.760448	-1.879200
H	0.696020	-1.018459	-1.934240
O	-0.187688	-2.119554	1.072584
H	-0.951479	-1.855807	0.511488
H	-0.452237	-2.930802	1.516959
O	0.826627	0.108144	2.367804
H	1.584689	0.273477	1.777623
H	0.433568	-0.713898	2.012816

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	0.988611
O1	H3	0.961941
H4	O15	0.963111
H5	O13	0.962088
H6	O17	0.974071
O7	H8	0.981565
O7	H11	0.974122
O9	H12	0.991578
O9	H10	0.961970
O13	H14	0.989582
O15	H16	0.981780
O17	H18	0.973731
O19	H21	0.978180
O19	H20	0.972887
O22	H23	0.983752
O22	H24	0.962070
O25	H26	0.974837
O25	H27	0.977888

Solvation input


CPCM Dielectric	-0.06974167Eh
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	-686.59723652	Eh
Nuclear Repulsion	617.49893591	Eh
Electronic Energy	-1304.09617243	Eh
One Electron Energy	-2177.06523840	Eh
Two Electron Energy	872.96906597	Eh
Potential Energy	-1368.86021895	Eh
Kinetic Energy	682.26298242	Eh
Virial Ratio	2.00635276

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08387	-0.39444	-1.47831
y	0.03670	-0.00507	0.03163
z	1.10795	0.32173	1.42968
μ [Debye]			5.22795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59723652	Eh
Dispersion correction	-0.01093702	Eh
Final Single Point Energy	-686.52444968	Eh
CPCM Dielectric	-0.06974167	Eh
Nuclear Repulsion	617.49893591	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF44_orca
O	2.671563	0.532492	0.282927
H	2.050404	1.085298	-0.251520
H	3.519031	0.987180	0.264115
H	-2.684963	1.606161	-1.021491
H	-2.858422	-1.842676	-0.855300
H	2.313987	-1.121758	-0.493800
O	0.769004	1.855547	-1.096822
H	0.417285	1.070225	-1.569131
O	-0.763132	1.963423	1.286921
H	-0.726824	2.761411	1.822878
H	0.178231	1.976960	-0.331877
H	-0.211074	1.285809	1.755064
O	-2.111306	-1.280852	-0.627837
H	-2.484404	-0.386770	-0.425867
O	-2.917452	1.221818	-0.169506
H	-2.195660	1.517415	0.426697
O	1.888533	-1.922578	-0.849162
H	1.215083	-2.135861	-0.178989
O	-0.006120	-0.486236	-2.357250
H	-0.809036	-0.759953	-1.880700
H	0.697348	-1.019667	-1.936137
O	-0.188264	-2.119843	1.073446
H	-0.951430	-1.854982	0.512107
H	-0.454649	-2.929985	1.518688
O	0.827158	0.107408	2.369771
H	1.584464	0.273560	1.778905
H	0.433162	-0.713630	2.013613

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	0.988467
O1	H3	0.961924
H4	O15	0.963145
H5	O13	0.962064
H6	O17	0.973964
O7	H8	0.981587
O7	H11	0.974112
O9	H12	0.991507
O9	H10	0.961953
O13	H14	0.989635
O15	H16	0.981743
O17	H18	0.973733
O19	H21	0.978137
O19	H20	0.972983
O22	H23	0.983705
O22	H24	0.962045
O25	H26	0.974803
O25	H27	0.977847

Solvation input


CPCM Dielectric	-0.06979339Eh
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	-686.59720718	Eh
Nuclear Repulsion	617.47363393	Eh
Electronic Energy	-1304.07084111	Eh
One Electron Energy	-2177.01329677	Eh
Two Electron Energy	872.94245566	Eh
Potential Energy	-1368.86047759	Eh
Kinetic Energy	682.26327041	Eh
Virial Ratio	2.00635229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08826	-0.39531	-1.48356
y	0.04693	-0.00405	0.04288
z	1.10061	0.32190	1.42252
μ [Debye]			5.22545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59720718	Eh
Dispersion correction	-0.01093572	Eh
Final Single Point Energy	-686.52443608	Eh
CPCM Dielectric	-0.06979339	Eh
Nuclear Repulsion	617.47363393	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF44_orca
O	2.671298	0.532184	0.282477
H	2.049475	1.086040	-0.250155
H	3.518593	0.987239	0.264070
H	-2.685083	1.606698	-1.021002
H	-2.857705	-1.842525	-0.855497
H	2.314217	-1.121921	-0.494928
O	0.769180	1.855124	-1.098022
H	0.416451	1.069007	-1.568190
O	-0.762423	1.964104	1.286189
H	-0.727112	2.760644	1.824397
H	0.179669	1.978658	-0.332346
H	-0.212000	1.284967	1.754062
O	-2.110993	-1.280105	-0.627908
H	-2.484816	-0.386247	-0.426507
O	-2.917884	1.222289	-0.169086
H	-2.195507	1.516848	0.427045
O	1.887771	-1.922735	-0.849240
H	1.215654	-2.135630	-0.177642
O	-0.006350	-0.486622	-2.357591
H	-0.808732	-0.761687	-1.880947
H	0.697914	-1.019392	-1.937051
O	-0.188507	-2.119403	1.074222
H	-0.950967	-1.854806	0.511690
H	-0.454806	-2.930220	1.518338
O	0.826901	0.107924	2.369654
H	1.584509	0.273549	1.778957
H	0.433770	-0.714060	2.014760

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	0.988492
O1	H3	0.961937
H4	O15	0.963186
H5	O13	0.962129
H6	O17	0.974010
O7	H8	0.981558
O7	H11	0.974189
O9	H12	0.991513
O9	H10	0.961972
O13	H14	0.989590
O15	H16	0.981818
O17	H18	0.973709
O19	H21	0.978103
O19	H20	0.972968
O22	H23	0.983768
O22	H24	0.962070
O25	H26	0.974846
O25	H27	0.977834

Solvation input


CPCM Dielectric	-0.06977808Eh
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	-686.59721542	Eh
Nuclear Repulsion	617.47590882	Eh
Electronic Energy	-1304.07312424	Eh
One Electron Energy	-2177.02012392	Eh
Two Electron Energy	872.94699968	Eh
Potential Energy	-1368.86008337	Eh
Kinetic Energy	682.26286796	Eh
Virial Ratio	2.00635290

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08578	-0.39565	-1.48143
y	0.04299	-0.00465	0.03834
z	1.10509	0.32238	1.42748
μ [Debye]			5.23005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59721542	Eh
Dispersion correction	-0.01093549	Eh
Final Single Point Energy	-686.52443963	Eh
CPCM Dielectric	-0.06977808	Eh
Nuclear Repulsion	617.47590882	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF44_orca
O	2.671298	0.532184	0.282477
H	2.049475	1.086040	-0.250155
H	3.518593	0.987239	0.264070
H	-2.685083	1.606698	-1.021002
H	-2.857705	-1.842525	-0.855497
H	2.314217	-1.121921	-0.494928
O	0.769180	1.855124	-1.098022
H	0.416451	1.069007	-1.568190
O	-0.762423	1.964104	1.286189
H	-0.727112	2.760644	1.824397
H	0.179669	1.978658	-0.332346
H	-0.212000	1.284967	1.754062
O	-2.110993	-1.280105	-0.627908
H	-2.484816	-0.386247	-0.426507
O	-2.917884	1.222289	-0.169086
H	-2.195507	1.516848	0.427045
O	1.887771	-1.922735	-0.849240
H	1.215654	-2.135630	-0.177642
O	-0.006350	-0.486622	-2.357591
H	-0.808732	-0.761687	-1.880947
H	0.697914	-1.019392	-1.937051
O	-0.188507	-2.119403	1.074222
H	-0.950967	-1.854806	0.511690
H	-0.454806	-2.930220	1.518338
O	0.826901	0.107924	2.369654
H	1.584509	0.273549	1.778957
H	0.433770	-0.714060	2.014760

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	0.988492
O1	H3	0.961937
H4	O15	0.963186
H5	O13	0.962129
H6	O17	0.974010
O7	H8	0.981558
O7	H11	0.974189
O9	H12	0.991513
O9	H10	0.961972
O13	H14	0.989590
O15	H16	0.981818
O17	H18	0.973709
O19	H21	0.978103
O19	H20	0.972968
O22	H23	0.983768
O22	H24	0.962070
O25	H26	0.974846
O25	H27	0.977834

Solvation input


CPCM Dielectric	-0.06978227Eh
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	-686.59722623	Eh
Nuclear Repulsion	617.47590882	Eh
Electronic Energy	-1304.07313506	Eh
One Electron Energy	-2177.02019653	Eh
Two Electron Energy	872.94706147	Eh
Potential Energy	-1368.86020597	Eh
Kinetic Energy	682.26297974	Eh
Virial Ratio	2.00635275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08578	-0.39586	-1.48164
y	0.04299	-0.00465	0.03833
z	1.10509	0.32230	1.42739
μ [Debye]			5.23028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59722623	Eh
Dispersion correction	-0.01093549	Eh
Final Single Point Energy	-686.52445045	Eh
CPCM Dielectric	-0.06978227	Eh
Nuclear Repulsion	617.47590882	Eh

Report data

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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

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