imibenconazole_cis_CONF133_gas

Title:	imibenconazole_cis_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208901
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_CONF133_gas
Cl	0.082800	2.758501	0.389702
Cl	6.678048	1.061763	0.866882
Cl	-4.930314	3.892327	-1.134105
S	0.636630	-2.257322	0.386441
N	-2.296773	-2.581451	1.225607
N	-0.579109	-0.028631	-0.388491
N	-3.021682	-2.800781	0.126114
N	-2.910681	-4.657665	1.374585
C	-1.662281	-1.310559	1.439592
C	1.716595	-1.759619	-0.994609
C	-0.607014	-1.025692	0.384166
C	2.955023	-1.054881	-0.536921
C	2.934977	0.309696	-0.267822
C	4.145119	-1.751731	-0.365905
C	-1.631802	0.873161	-0.505600
C	4.074969	0.964972	0.164276
C	5.294955	-1.109455	0.065796
C	-2.233556	-3.704059	1.956739
C	-1.435325	2.227272	-0.232036
C	-2.881955	0.479990	-0.984956
C	5.250868	0.249185	0.330502
C	-2.443278	3.157626	-0.418220
C	-3.897735	1.398851	-1.180228
C	-3.672622	2.735689	-0.896054
C	-3.371924	-4.056679	0.258895
H	-1.183435	-1.331111	2.420303
H	-2.412209	-0.520907	1.450904
H	1.115549	-1.139692	-1.660059
H	1.957629	-2.684454	-1.518578
H	2.015870	0.865397	-0.397243
H	4.183993	-2.814758	-0.572181
H	4.050548	2.026515	0.368335
H	6.216431	-1.660417	0.192825
H	-1.691851	-3.773899	2.887746
H	-3.054073	-0.566715	-1.202422
H	-2.268001	4.199288	-0.189954
H	-4.858757	1.072640	-1.552029
H	-3.983185	-4.557927	-0.474747

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	1.724374
Cl2	C21	1.727666
Cl3	C24	1.725187
S4	C10	1.822452
S4	C11	1.750305
N5	C9	1.436501
N5	C18	1.341193
N5	N7	1.335097
N6	C15	1.391081
N6	C11	1.261708
N7	C25	1.310565
N8	C25	1.348589
N8	C18	1.306433
C9	C11	1.519428
C9	H26	1.091563
C9	H27	1.089069
C10	C12	1.496609
C10	H28	1.090133
C10	H29	1.089936
C12	C13	1.391002
C12	C14	1.389667
C13	C16	1.384080
C13	H30	1.081809
C14	C17	1.386004
C14	H31	1.083553
C15	C20	1.395438
C15	C19	1.395370
C16	C21	1.386622
C16	H32	1.081254
C17	C21	1.384888
C17	H33	1.081117
C18	H34	1.079396
C19	C22	1.384266
C20	C23	1.383563
C20	H35	1.082824
C22	C24	1.384790
C22	H36	1.080688
C23	C24	1.385123
C23	H37	1.080839
C25	H38	1.078480

Total SCF energy

	Value	Units
Total Energy	-2653.51371235	Eh
Nuclear Repulsion	2623.92215429	Eh
Electronic Energy	-5277.43586664	Eh
One Electron Energy	-8863.15219475	Eh
Two Electron Energy	3585.71632811	Eh
Potential Energy	-5300.73203865	Eh
Kinetic Energy	2647.21832630	Eh
Virial Ratio	2.00237811
Dispersion correction	-0.021004410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29154	2.16096	-0.13058
y	-20.72373	20.35876	-0.36497
z	-0.94606	1.17097	0.22491
μ [Debye]			1.13911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51371235	Eh
Final Single Point Energy	-2653.53471676
Nuclear Repulsion	2623.92215429	Eh
Dispersion correction	-0.021004410	Eh

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