imibenconazole_cis_CONF126_gas

Title:	imibenconazole_cis_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208906
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF126_gas
Cl	-2.336070	0.527574	2.580455
Cl	4.960999	1.353771	-2.954127
Cl	-2.974804	4.930481	-0.424735
S	0.653846	-2.572106	0.796332
N	-2.172644	-2.809203	0.039041
N	-0.007600	-0.030180	0.768282
N	-1.962697	-3.912788	-0.686521
N	-3.171916	-4.389675	1.140661
C	-1.614093	-1.543720	-0.343447
C	2.145347	-1.714146	1.379723
C	-0.362627	-1.193522	0.435996
C	2.847951	-0.949326	0.296581
C	3.310144	-1.593993	-0.846221
C	3.054078	0.419490	0.415829
C	-0.752537	1.103180	0.468062
C	3.961760	-0.894488	-1.847567
C	3.708287	1.134358	-0.575703
C	-2.892958	-3.114272	1.131179
C	-1.834991	1.509318	1.249193
C	-0.370962	1.922628	-0.592756
C	4.156155	0.471085	-1.705887
C	-2.520110	2.683815	0.983615
C	-1.048593	3.093985	-0.876000
C	-2.123236	3.469419	-0.084550
C	-2.579053	-4.833477	0.011219
H	-2.362552	-0.760405	-0.226316
H	-1.362411	-1.603964	-1.402899
H	2.775175	-2.516744	1.768998
H	1.877854	-1.069279	2.215687
H	3.148238	-2.658130	-0.968516
H	2.689284	0.942141	1.290133
H	4.315286	-1.405995	-2.731987
H	3.862627	2.199320	-0.470267
H	-3.181055	-2.381068	1.868961
H	0.481915	1.629456	-1.191138
H	-3.355663	2.976039	1.603669
H	-0.739967	3.712868	-1.706650
H	-2.609171	-5.862936	-0.308431

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.728340
Cl2	C21	1.727719
Cl3	C24	1.724992
S4	C10	1.816870
S4	C11	1.750301
N5	C9	1.435174
N5	C18	1.343386
N5	N7	1.337317
N6	C15	1.389089
N6	C11	1.260882
N7	C25	1.309353
N8	C25	1.350587
N8	C18	1.305588
C9	C11	1.515367
C9	H27	1.090602
C9	H26	1.089721
C10	C12	1.500599
C10	H28	1.091962
C10	H29	1.089147
C12	C13	1.391120
C12	C14	1.389376
C13	C16	1.384415
C13	H30	1.083308
C14	C17	1.386420
C14	H31	1.081964
C15	C19	1.395285
C15	C20	1.393711
C16	C21	1.386597
C16	H32	1.081119
C17	C21	1.384858
C17	H33	1.081241
C18	H34	1.079310
C19	C22	1.385411
C20	C23	1.382566
C20	H35	1.082317
C22	C24	1.384073
C22	H36	1.080745
C23	C24	1.386435
C23	H37	1.080854
C25	H38	1.078364

Total SCF energy

	Value	Units
Total Energy	-2653.51224340	Eh
Nuclear Repulsion	2691.11759173	Eh
Electronic Energy	-5344.62983513	Eh
One Electron Energy	-8997.20761199	Eh
Two Electron Energy	3652.57777685	Eh
Potential Energy	-5300.74432677	Eh
Kinetic Energy	2647.23208337	Eh
Virial Ratio	2.00237235
Dispersion correction	-0.022425040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67141	-5.23345	0.43796
y	-15.42419	15.84235	0.41816
z	0.64190	-0.61102	0.03088
μ [Debye]			1.54113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.5122434	Eh
Final Single Point Energy	-2653.53466844
Nuclear Repulsion	2691.11759173	Eh
Dispersion correction	-0.022425040	Eh

Report data

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