etaconazole_RS_CONF103_octanol

Title:	etaconazole_RS_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437817
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF103_octanol
Cl	0.544294	-1.079159	2.545926
Cl	4.376098	-1.531830	-1.130566
O	-2.062833	0.077377	-0.951269
O	-1.991442	-1.049498	0.961499
N	-0.459244	2.220048	0.585122
N	-0.557301	2.799092	-0.612018
N	1.322118	3.445255	0.420546
C	-1.335111	-0.061495	0.231050
C	-2.716720	-1.160023	-1.241832
C	-2.436551	-1.999256	0.011598
C	-1.413585	1.243820	1.035312
C	0.112260	-0.451763	-0.081984
C	-4.185053	-0.911743	-1.539798
C	-4.968544	-0.249848	-0.417310
C	1.004033	-0.916846	0.882480
C	0.598367	-0.310355	-1.378164
C	2.313037	-1.252527	0.571486
C	1.899556	-0.637953	-1.719005
C	0.668675	2.606825	1.186366
C	2.747158	-1.112989	-0.734951
C	0.529575	3.525873	-0.666047
H	-2.250029	-1.621341	-2.118162
H	-3.318038	-2.503225	0.408093
H	-1.668699	-2.756911	-0.176880
H	-1.213109	1.046309	2.086123
H	-2.420367	1.655185	0.960865
H	-4.631156	-1.878703	-1.789132
H	-4.259762	-0.306579	-2.447454
H	-4.580885	0.741349	-0.180938
H	-6.011893	-0.125716	-0.709431
H	-4.964061	-0.839274	0.501143
H	-0.054449	0.069580	-2.150745
H	2.981341	-1.614408	1.340539
H	2.239809	-0.519591	-2.738308
H	0.960280	2.262654	2.166810
H	0.759773	4.142084	-1.521359

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	1.733424
Cl2	C20	1.727827
O3	C8	1.395257
O3	C9	1.429389
O4	C10	1.415088
O4	C8	1.393010
N5	N6	1.333436
N5	C19	1.335400
N5	C11	1.437518
N6	C21	1.308598
N7	C19	1.310127
N7	C21	1.347334
C8	C11	1.535201
C8	C12	1.531399
C9	H22	1.094792
C9	C13	1.518693
C9	C10	1.534240
C10	H24	1.095062
C10	H23	1.090052
C11	H25	1.087844
C11	H26	1.090125
C12	C16	1.391538
C12	C15	1.393468
C13	H28	1.093455
C13	H27	1.093703
C13	C14	1.520507
C14	H29	1.090240
C14	H30	1.090560
C14	H31	1.091329
C15	C17	1.386683
C16	H32	1.080463
C16	C18	1.384408
C17	H33	1.081217
C17	C20	1.383730
C18	C20	1.382914
C18	H34	1.081092
C19	H35	1.079239
C21	H36	1.079011

Solvation input


CPCM Dielectric	-0.02460206Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72480271	Eh
Nuclear Repulsion	2069.21408755	Eh
Electronic Energy	-3846.93889026	Eh
One Electron Energy	-6552.32331323	Eh
Two Electron Energy	2705.38442297	Eh
Potential Energy	-3550.53464594	Eh
Kinetic Energy	1772.80984323	Eh
Virial Ratio	2.00277241
Dispersion correction	-0.021773424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.29857	31.85327	-1.44529
y	1.84885	-3.36927	-1.52042
z	-7.97924	7.84396	-0.13529
μ [Debye]			5.34313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72480271	Eh
Final Single Point Energy	-1777.74657613
CPCM Dielectric	-0.02460206	Eh
Nuclear Repulsion	2069.21408755	Eh
Dispersion correction	-0.021773424	Eh

Report data

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