etaconazole_RS_CONF141_gas

Title:	etaconazole_RS_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209482
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_CONF141_gas
Cl	1.495934	-0.750204	2.379029
Cl	4.178255	-3.356097	-1.412246
O	-1.309781	0.364029	-0.979016
O	-1.121662	-0.202561	1.184586
N	-0.922755	2.656412	0.557297
N	-1.552254	2.782857	1.728308
N	-2.444243	4.168349	0.205522
C	-0.412669	0.285721	0.084322
C	-2.349195	-0.572031	-0.726076
C	-2.439755	-0.512257	0.791629
C	0.125911	1.697860	0.356595
C	0.753030	-0.645102	-0.250549
C	-3.603699	-0.218963	-1.501802
C	-4.110846	1.204775	-1.326130
C	1.634628	-1.148989	0.704859
C	0.986136	-0.991591	-1.577914
C	2.686323	-1.982681	0.352251
C	2.028184	-1.821001	-1.953415
C	-1.472030	3.486713	-0.340881
C	2.873229	-2.317292	-0.976692
C	-2.454293	3.698227	1.471387
H	-2.018446	-1.576235	-1.029654
H	-3.132310	0.259746	1.141961
H	-2.734743	-1.468195	1.227930
H	0.727421	2.021081	-0.494388
H	0.767552	1.688316	1.235747
H	-4.375128	-0.933783	-1.200222
H	-3.423610	-0.413558	-2.561843
H	-4.301826	1.458142	-0.283796
H	-3.404203	1.935409	-1.711891
H	-5.047374	1.338302	-1.866535
H	0.328632	-0.603671	-2.343258
H	3.352095	-2.363799	1.113337
H	2.179563	-2.076177	-2.992624
H	-1.129586	3.559651	-1.361628
H	-3.139354	4.048293	2.227583

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	1.726589
Cl2	C20	1.723925
O3	C9	1.421467
O3	C8	1.393424
O4	C10	1.409857
O4	C8	1.397022
N5	C11	1.434853
N5	C19	1.340831
N5	N6	1.335486
N6	C21	1.310567
N7	C21	1.350381
N7	C19	1.307051
C8	C11	1.535688
C8	C12	1.528864
C9	C10	1.521579
C9	C13	1.516637
C9	H22	1.099991
C10	H23	1.094693
C10	H24	1.091418
C11	H25	1.091081
C11	H26	1.088440
C12	C15	1.394246
C12	C16	1.391507
C13	C14	1.521542
C13	H27	1.094084
C13	H28	1.092697
C14	H29	1.089554
C14	H31	1.089473
C14	H30	1.087190
C15	C17	1.387601
C16	C18	1.383758
C16	H32	1.080993
C17	C20	1.383108
C17	H33	1.080627
C18	C20	1.383616
C18	H34	1.080734
C19	H35	1.079126
C21	H36	1.078743

Total SCF energy

	Value	Units
Total Energy	-1777.69915855	Eh
Nuclear Repulsion	2028.61901710	Eh
Electronic Energy	-3806.31817565	Eh
One Electron Energy	-6470.69482518	Eh
Two Electron Energy	2664.37664953	Eh
Potential Energy	-3550.51276957	Eh
Kinetic Energy	1772.81361102	Eh
Virial Ratio	2.00275582
Dispersion correction	-0.021133899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.41716	31.27273	-0.14443
y	11.99909	-12.79313	-0.79404
z	-9.79455	8.79867	-0.99587
μ [Debye]			3.25820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69915855	Eh
Final Single Point Energy	-1777.72029245
Nuclear Repulsion	2028.6190171	Eh
Dispersion correction	-0.021133899	Eh

Report data

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