imibenconazole_cis_CONF10_gas

Title:	imibenconazole_cis_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437062
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF10_gas
Cl	-1.549591	-0.204604	3.404267
Cl	4.144302	1.543540	-3.756910
Cl	-4.064543	3.450338	0.384930
S	1.738612	-2.630515	1.244130
N	-1.862097	-2.037432	-0.118832
N	0.330624	-0.428774	1.049812
N	-1.505390	-1.916747	-1.399892
N	-3.590348	-1.150430	-1.085993
C	-0.942144	-2.564111	0.845253
C	2.980720	-1.314211	1.399210
C	0.282751	-1.685084	1.023868
C	3.260062	-0.603583	0.107602
C	3.005477	0.756086	-0.022596
C	3.792295	-1.287679	-0.980075
C	-0.752075	0.425608	0.896221
C	3.278535	1.424770	-1.205691
C	4.067375	-0.636118	-2.169873
C	-3.109403	-1.570626	0.052455
C	-1.664605	0.678155	1.919611
C	-0.882810	1.153084	-0.286420
C	3.807258	0.721644	-2.275110
C	-2.679720	1.609373	1.774029
C	-1.901374	2.070614	-0.455249
C	-2.796130	2.297235	0.579491
C	-2.570474	-1.379900	-1.941627
H	-0.642982	-3.569272	0.543780
H	-1.453378	-2.645828	1.806167
H	3.870683	-1.828918	1.767054
H	2.654195	-0.621978	2.174698
H	2.575896	1.302771	0.806331
H	3.985404	-2.351264	-0.907297
H	3.076706	2.483318	-1.294307
H	4.479039	-1.178294	-3.009667
H	-3.608933	-1.557458	1.009280
H	-0.170712	0.973357	-1.080819
H	-3.374511	1.786161	2.582954
H	-1.998519	2.608943	-1.387545
H	-2.618721	-1.150009	-2.994470

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	1.731097
Cl2	C21	1.727670
Cl3	C24	1.725217
S4	C11	1.749825
S4	C10	1.816463
N5	C18	1.342766
N5	C9	1.432887
N5	N7	1.335260
N6	C11	1.257489
N6	C15	1.387730
N7	C25	1.309994
N8	C25	1.350892
N8	C18	1.305349
C9	H26	1.091207
C9	H27	1.091510
C9	C11	1.518209
C10	C12	1.500425
C10	H28	1.091910
C10	H29	1.089581
C12	C13	1.389412
C12	C14	1.390791
C13	H30	1.081908
C13	C16	1.386150
C14	C17	1.384132
C14	H31	1.083421
C15	C19	1.394209
C15	C20	1.394616
C16	C21	1.384771
C16	H32	1.081255
C17	H33	1.081053
C17	C21	1.386454
C18	H34	1.079452
C19	C22	1.385215
C20	C23	1.381245
C20	H35	1.081876
C22	C24	1.383339
C22	H36	1.080902
C23	C24	1.386590
C23	H37	1.080931
C25	H38	1.078729

Total SCF energy

	Value	Units
Total Energy	-2653.51131965	Eh
Nuclear Repulsion	2774.21150307	Eh
Electronic Energy	-5427.72282272	Eh
One Electron Energy	-9164.11598760	Eh
Two Electron Energy	3736.39316487	Eh
Potential Energy	-5300.73671903	Eh
Kinetic Energy	2647.22539937	Eh
Virial Ratio	2.00237453
Dispersion correction	-0.025356933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.16565	-7.52374	0.64191
y	-11.84109	10.94018	-0.90091
z	-0.27881	1.23934	0.96053
μ [Debye]			3.72382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51131965	Eh
Final Single Point Energy	-2653.53667658
Nuclear Repulsion	2774.21150307	Eh
Dispersion correction	-0.025356933	Eh

Report data

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