imibenconazole_cis_CONF5_gas

Title:	imibenconazole_cis_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208856
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_CONF5_gas
Cl	-2.242033	-1.465816	-2.678508
Cl	4.705350	2.591899	1.955515
Cl	-4.113325	3.237532	-0.900849
S	1.475508	-3.068449	-0.431601
N	-1.691446	-1.689478	1.311864
N	0.120675	-0.871871	-0.885577
N	-1.003935	-1.137661	2.314608
N	-3.096982	-0.333383	2.256955
C	-1.059550	-2.627478	0.431147
C	2.659168	-2.013239	-1.317873
C	0.092117	-2.004522	-0.338805
C	3.159684	-0.863034	-0.494307
C	3.856326	-1.085838	0.688528
C	2.947730	0.447349	-0.903954
C	-0.918250	0.048011	-0.866365
C	4.334777	-0.031004	1.446223
C	3.424289	1.515216	-0.159504
C	-2.938940	-1.193782	1.287943
C	-2.045101	-0.066406	-1.678938
C	-0.797536	1.192996	-0.079275
C	4.114939	1.268121	1.014969
C	-3.027165	0.910757	-1.700906
C	-1.776780	2.166564	-0.074279
C	-2.889498	2.021763	-0.888859
C	-1.885106	-0.331714	2.853190
H	-1.801089	-2.993201	-0.281146
H	-0.707873	-3.483075	1.009955
H	2.195018	-1.673077	-2.242822
H	3.472450	-2.691407	-1.584151
H	4.018309	-2.098752	1.036845
H	2.392184	0.643004	-1.811387
H	4.872112	-0.215957	2.365833
H	3.253685	2.530691	-0.489264
H	-3.676603	-1.483757	0.555218
H	0.080855	1.297043	0.543443
H	-3.890967	0.797656	-2.340562
H	-1.675488	3.035193	0.560570
H	-1.648786	0.277064	3.711566

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	1.730974
Cl2	C21	1.727889
Cl3	C24	1.725106
S4	C10	1.816589
S4	C11	1.747662
N5	C9	1.433457
N5	C18	1.342583
N5	N7	1.335166
N6	C15	1.387774
N6	C11	1.258044
N7	C25	1.309994
N8	C25	1.350608
N8	C18	1.305468
C9	C11	1.518959
C9	H26	1.091327
C9	H27	1.091211
C10	C12	1.500583
C10	H29	1.091899
C10	H28	1.089347
C12	C13	1.390701
C12	C14	1.389186
C13	C16	1.384085
C13	H30	1.083309
C14	C17	1.386237
C14	H31	1.081826
C15	C20	1.394659
C15	C19	1.393972
C16	C21	1.386375
C16	H32	1.081027
C17	C21	1.384717
C17	H33	1.081220
C18	H34	1.079406
C19	C22	1.385561
C20	C23	1.380861
C20	H35	1.081746
C22	C24	1.383006
C22	H36	1.080789
C23	C24	1.386596
C23	H37	1.080652
C25	H38	1.078549

Total SCF energy

	Value	Units
Total Energy	-2653.51118393	Eh
Nuclear Repulsion	2780.10389345	Eh
Electronic Energy	-5433.61507738	Eh
One Electron Energy	-9175.90964321	Eh
Two Electron Energy	3742.29456583	Eh
Potential Energy	-5300.74497458	Eh
Kinetic Energy	2647.23379065	Eh
Virial Ratio	2.00237130
Dispersion correction	-0.025457798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.53161	-8.11960	0.41201
y	-11.19628	9.95923	-1.23704
z	3.38284	-4.02226	-0.63942
μ [Debye]			3.69120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51118393	Eh
Final Single Point Energy	-2653.53664173
Nuclear Repulsion	2780.10389345	Eh
Dispersion correction	-0.025457798	Eh

Report data

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