etaconazole_RS_CONF95_gas

Title:	etaconazole_RS_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209445
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF95_gas
Cl	1.671822	-0.447736	2.250403
Cl	4.004126	-3.585892	-1.366611
O	-1.369265	0.291363	-0.999919
O	-1.054963	0.003774	1.184042
N	-0.871836	2.712178	0.400232
N	-1.118620	3.090188	1.657481
N	-2.589999	4.034276	0.252912
C	-0.398806	0.329171	0.008430
C	-2.448867	-0.538744	-0.577891
C	-2.025154	-0.954250	0.837643
C	0.152735	1.755684	0.095074
C	0.728735	-0.656017	-0.308055
C	-3.757647	0.227637	-0.633282
C	-4.117752	0.710367	-2.029719
C	1.677815	-1.054980	0.633067
C	0.845959	-1.180998	-1.591449
C	2.684569	-1.954217	0.312927
C	1.842295	-2.078101	-1.934969
C	-1.763844	3.281197	-0.424480
C	2.756980	-2.463846	-0.971208
C	-2.152168	3.881940	1.521868
H	-2.505901	-1.410916	-1.240422
H	-2.837320	-0.901761	1.563015
H	-1.609117	-1.968512	0.853574
H	0.615105	2.009687	-0.859809
H	0.916015	1.824058	0.867011
H	-3.715671	1.071199	0.061540
H	-4.545382	-0.437369	-0.266332
H	-4.206488	-0.123532	-2.728192
H	-5.070225	1.238389	-2.023356
H	-3.368503	1.394565	-2.425479
H	0.132950	-0.881475	-2.346450
H	3.403220	-2.251240	1.063331
H	1.902908	-2.471919	-2.939573
H	-1.764937	3.124331	-1.491348
H	-2.605155	4.375046	2.367483

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	C15	1.727587
Cl2	C20	1.723573
O3	C9	1.425737
O3	C8	1.399996
O4	C10	1.406795
O4	C8	1.385095
N5	C11	1.434485
N5	C19	1.341496
N5	N6	1.335840
N6	C21	1.309001
N7	C21	1.350982
N7	C19	1.307104
C8	C11	1.531876
C8	C12	1.530394
C9	C10	1.534899
C9	C13	1.517667
C9	H22	1.096761
C10	H24	1.096389
C10	H23	1.090199
C11	H25	1.090919
C11	H26	1.087731
C12	C15	1.394860
C12	C16	1.391563
C13	C14	1.520770
C13	H28	1.094263
C13	H27	1.093680
C14	H29	1.091387
C14	H31	1.089095
C14	H30	1.089060
C15	C17	1.387325
C16	C18	1.384011
C16	H32	1.080797
C17	C20	1.383462
C17	H33	1.080642
C18	C20	1.383576
C18	H34	1.080739
C19	H35	1.078339
C21	H36	1.078617

Total SCF energy

	Value	Units
Total Energy	-1777.70101021	Eh
Nuclear Repulsion	2028.93761765	Eh
Electronic Energy	-3806.63862785	Eh
One Electron Energy	-6471.21008973	Eh
Two Electron Energy	2664.57146188	Eh
Potential Energy	-3550.51915207	Eh
Kinetic Energy	1772.81814186	Eh
Virial Ratio	2.00275430
Dispersion correction	-0.020915246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.41315	31.28908	-0.12407
y	9.92636	-11.06152	-1.13516
z	-9.99407	9.07329	-0.92078
μ [Debye]			3.72858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70101021	Eh
Final Single Point Energy	-1777.72192545
Nuclear Repulsion	2028.93761765	Eh
Dispersion correction	-0.020915246	Eh

Report data

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