imibenconazole_cis_CONF29_gas

Title:	imibenconazole_cis_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437025
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_CONF29_gas
Cl	-0.041333	1.125908	0.948901
Cl	4.305587	2.082403	1.791461
Cl	-3.183825	4.581012	-1.693754
S	0.287407	-3.022898	-0.666614
N	-1.923438	-2.527444	1.188299
N	-0.392555	-0.615078	-1.460198
N	-2.229537	-3.828935	1.172675
N	-1.352333	-3.249477	3.153428
C	-2.041949	-1.727316	0.005416
C	1.806308	-2.351546	-1.402759
C	-0.740158	-1.610712	-0.767197
C	2.420843	-1.245220	-0.595485
C	2.692605	-0.016211	-1.182459
C	2.740842	-1.427269	0.745641
C	-1.097844	0.580279	-1.479983
C	3.278840	1.009828	-0.459598
C	3.321109	-0.409966	1.484292
C	-1.388048	-2.200615	2.375588
C	-0.990653	1.509117	-0.440941
C	-1.861941	0.933656	-2.589994
C	3.587873	0.805990	0.874026
C	-1.626947	2.738143	-0.501430
C	-2.508655	2.153807	-2.662533
C	-2.388103	3.052178	-1.614076
C	-1.874793	-4.218866	2.371656
H	-2.406664	-0.734399	0.267444
H	-2.793704	-2.192985	-0.633267
H	1.597664	-2.029936	-2.422286
H	2.471375	-3.216295	-1.458730
H	2.429651	0.151285	-2.218852
H	2.522003	-2.370474	1.231528
H	3.479185	1.963767	-0.926868
H	3.565708	-0.561265	2.526601
H	-1.051072	-1.203585	2.615126
H	-1.937364	0.233268	-3.411133
H	-1.527227	3.439579	0.314759
H	-3.099937	2.405468	-3.531554
H	-2.002117	-5.238735	2.698069

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	1.726186
Cl2	C21	1.728013
Cl3	C24	1.725357
S4	C11	1.749364
S4	C10	1.816503
N5	C9	1.432991
N5	N7	1.337094
N5	C18	1.342801
N6	C11	1.261890
N6	C15	1.388057
N7	C25	1.309750
N8	C25	1.350499
N8	C18	1.306301
C9	H26	1.089752
C9	H27	1.090825
C9	C11	1.518284
C10	H29	1.092354
C10	H28	1.089220
C10	C12	1.501100
C12	C14	1.390741
C12	C13	1.388833
C13	C16	1.385264
C13	H30	1.082271
C14	H31	1.083334
C14	C17	1.384637
C15	C19	1.397798
C15	C20	1.393142
C16	C21	1.384054
C16	H32	1.080962
C17	H33	1.081262
C17	C21	1.386411
C18	H34	1.079352
C19	C22	1.385292
C20	H35	1.081897
C20	C23	1.382848
C22	H36	1.080796
C22	C24	1.384181
C23	H37	1.080808
C23	C24	1.385953
C25	H38	1.078374

Total SCF energy

	Value	Units
Total Energy	-2653.51094024	Eh
Nuclear Repulsion	2789.04375651	Eh
Electronic Energy	-5442.55469676	Eh
One Electron Energy	-9193.48943082	Eh
Two Electron Energy	3750.93473406	Eh
Potential Energy	-5300.74780893	Eh
Kinetic Energy	2647.23686869	Eh
Virial Ratio	2.00237005
Dispersion correction	-0.024686660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44257	0.18260	-0.25997
y	-19.15056	19.06757	-0.08298
z	-5.95459	4.67816	-1.27643
μ [Debye]			3.31775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51094024	Eh
Final Single Point Energy	-2653.5356269
Nuclear Repulsion	2789.04375651	Eh
Dispersion correction	-0.024686660	Eh

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