imibenconazole_cis_CONF141_gas

Title:	imibenconazole_cis_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437047
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_CONF141_gas
Cl	-3.928903	-0.113167	0.152544
Cl	6.594682	0.307369	0.787046
Cl	-3.808551	4.344032	-2.833426
S	-0.111229	-0.611457	-1.076469
N	-0.397783	-2.431842	1.724041
N	-1.182543	0.679141	0.975659
N	0.352631	-3.531613	1.588613
N	-1.802728	-4.081997	1.854281
C	0.179557	-1.109977	1.719138
C	1.284898	-1.780077	-1.097601
C	-0.408616	-0.256481	0.623429
C	2.594998	-1.227897	-0.613571
C	3.368349	-1.969781	0.273192
C	3.079665	-0.000957	-1.056902
C	-1.780936	1.515232	0.034643
C	4.600779	-1.505138	0.708131
C	4.308156	0.473417	-0.632425
C	-1.683109	-2.779486	1.882476
C	-3.081930	1.281598	-0.405101
C	-1.119827	2.645089	-0.439497
C	5.064514	-0.284286	0.250146
C	-3.711975	2.146396	-1.284646
C	-1.733107	3.517488	-1.319477
C	-3.029368	3.261541	-1.738475
C	-0.533120	-4.495357	1.671730
H	1.257440	-1.219920	1.621275
H	-0.027676	-0.604909	2.662855
H	1.350801	-2.039481	-2.157120
H	1.025721	-2.696145	-0.569794
H	2.996034	-2.917267	0.644463
H	2.486922	0.599283	-1.736159
H	5.190930	-2.088831	1.400765
H	4.677850	1.426581	-0.984071
H	-2.476597	-2.057928	2.004759
H	-0.111797	2.840439	-0.098487
H	-4.722121	1.945421	-1.612191
H	-1.206262	4.391070	-1.676704
H	-0.250724	-5.534082	1.600132

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	1.724442
Cl2	C21	1.726190
Cl3	C24	1.725639
S4	C10	1.820794
S4	C11	1.761846
N5	C18	1.340903
N5	N7	1.338267
N5	C9	1.442454
N6	C11	1.264285
N6	C15	1.393784
N7	C25	1.311589
N8	C25	1.347626
N8	C18	1.308296
C9	H26	1.087886
C9	H27	1.090248
C9	C11	1.508304
C10	H28	1.092801
C10	H29	1.088547
C10	C12	1.501849
C12	C13	1.390975
C12	C14	1.391699
C13	C16	1.387065
C13	H30	1.083601
C14	C17	1.383619
C14	H31	1.083062
C15	C19	1.393034
C15	C20	1.392283
C16	H32	1.081072
C16	C21	1.383936
C17	C21	1.387488
C17	H33	1.081134
C18	H34	1.079455
C19	C22	1.385075
C20	C23	1.382591
C20	H35	1.081931
C22	C24	1.384002
C22	H36	1.080774
C23	C24	1.386132
C23	H37	1.080890
C25	H38	1.078806

Total SCF energy

	Value	Units
Total Energy	-2653.51270567	Eh
Nuclear Repulsion	2666.51375505	Eh
Electronic Energy	-5320.02646072	Eh
One Electron Energy	-8947.94608694	Eh
Two Electron Energy	3627.91962623	Eh
Potential Energy	-5300.73063382	Eh
Kinetic Energy	2647.21792815	Eh
Virial Ratio	2.00237788
Dispersion correction	-0.022362802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.83083	-9.88315	0.94768
y	-13.49481	13.65350	0.15869
z	4.26550	-4.52441	-0.25891
μ [Debye]			2.52946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51270567	Eh
Final Single Point Energy	-2653.53506847
Nuclear Repulsion	2666.51375505	Eh
Dispersion correction	-0.022362802	Eh

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