imibenconazole_cis_CONF120_gas

Title:	imibenconazole_cis_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208909
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_CONF120_gas
Cl	-2.647385	-0.350780	-2.725499
Cl	4.788633	2.086268	1.931222
Cl	-2.884708	4.822176	-1.320556
S	0.414542	-2.862769	-0.238949
N	-1.846524	-2.451038	1.528471
N	-0.188095	-0.413698	-0.957315
N	-1.218380	-2.118382	2.659000
N	-1.984519	-4.223186	2.774596
C	-1.898486	-1.538772	0.424880
C	1.909265	-2.254466	-1.068729
C	-0.579172	-1.422225	-0.311849
C	2.620066	-1.172558	-0.307327
C	3.000693	-1.354286	1.017390
C	2.920777	0.034874	-0.925475
C	-0.883399	0.785691	-1.018826
C	3.668482	-0.358589	1.710664
C	3.593076	1.039534	-0.248085
C	-2.292806	-3.715723	1.612357
C	-2.008992	0.976052	-1.820055
C	-0.387041	1.887433	-0.321470
C	3.961939	0.835908	1.071437
C	-2.626280	2.212960	-1.921029
C	-0.998626	3.123822	-0.399957
C	-2.118050	3.281165	-1.203715
C	-1.326938	-3.208217	3.376418
H	-2.205054	-0.555872	0.784540
H	-2.659078	-1.883366	-0.278523
H	1.647498	-1.923605	-2.073061
H	2.535457	-3.144184	-1.165866
H	2.757057	-2.277327	1.528828
H	2.611839	0.203766	-1.948870
H	3.955272	-0.508560	2.742147
H	3.819231	1.974988	-0.740881
H	-2.828086	-4.207683	0.814358
H	0.498802	1.753409	0.285725
H	-3.495573	2.334913	-2.551466
H	-0.603534	3.961826	0.156703
H	-0.923403	-3.274457	4.374383

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	1.728542
Cl2	C21	1.728020
Cl3	C24	1.725147
S4	C10	1.814598
S4	C11	1.751556
N5	C9	1.432774
N5	C18	1.343738
N5	N7	1.335410
N6	C15	1.387719
N6	C11	1.259641
N7	C25	1.309280
N8	C25	1.350838
N8	C18	1.305128
C9	C11	1.515567
C9	H27	1.091797
C9	H26	1.090611
C10	C12	1.501831
C10	H29	1.092314
C10	H28	1.089346
C12	C13	1.390244
C12	C14	1.389398
C13	C16	1.384913
C13	H30	1.083020
C14	C17	1.385707
C14	H31	1.082268
C15	C20	1.395175
C15	C19	1.394692
C16	C21	1.386200
C16	H32	1.081063
C17	C21	1.385158
C17	H33	1.081235
C18	H34	1.079515
C19	C22	1.386067
C20	C23	1.381613
C20	H35	1.082297
C22	C24	1.383437
C22	H36	1.080738
C23	C24	1.387045
C23	H37	1.080842
C25	H38	1.078500

Total SCF energy

	Value	Units
Total Energy	-2653.51245858	Eh
Nuclear Repulsion	2706.89172456	Eh
Electronic Energy	-5360.40418314	Eh
One Electron Energy	-9029.11350100	Eh
Two Electron Energy	3668.70931786	Eh
Potential Energy	-5300.74239271	Eh
Kinetic Energy	2647.22993414	Eh
Virial Ratio	2.00237324
Dispersion correction	-0.022417607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.80211	-5.89204	-0.08993
y	-15.72966	15.45652	-0.27315
z	4.69904	-5.50329	-0.80424
μ [Debye]			2.17097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51245858	Eh
Final Single Point Energy	-2653.53487619
Nuclear Repulsion	2706.89172456	Eh
Dispersion correction	-0.022417607	Eh

Report data

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