etaconazole_RS_CONF60_octanol

Title:	etaconazole_RS_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437786
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_CONF60_octanol
Cl	0.608257	-1.359941	2.464100
Cl	4.481847	-1.386399	-1.190988
O	-1.957277	0.197364	-0.907926
O	-1.928742	-1.070883	0.938786
N	-0.389137	2.217136	0.644386
N	-0.738079	2.954391	-0.411108
N	1.341838	3.462380	0.246976
C	-1.239182	-0.066212	0.263773
C	-3.016544	-0.749449	-1.051088
C	-2.615197	-1.820637	-0.047798
C	-1.238764	1.180339	1.164882
C	0.190204	-0.474613	-0.094583
C	-4.358663	-0.091566	-0.769151
C	-5.535051	-0.992106	-1.112142
C	1.077836	-1.024532	0.829288
C	0.682500	-0.219333	-1.371130
C	2.393886	-1.313579	0.500829
C	1.991502	-0.496378	-1.726678
C	0.855998	2.523359	1.019986
C	2.839640	-1.042027	-0.780369
C	0.327568	3.686454	-0.611026
H	-2.997274	-1.132809	-2.075427
H	-3.454731	-2.329223	0.425506
H	-1.963010	-2.576981	-0.498917
H	-0.882095	0.927356	2.161435
H	-2.255635	1.560166	1.260093
H	-4.422724	0.827316	-1.357326
H	-4.411171	0.205910	0.282895
H	-5.540515	-1.258235	-2.170827
H	-5.526919	-1.921195	-0.538918
H	-6.479177	-0.491520	-0.895996
H	0.029421	0.214779	-2.114172
H	3.059461	-1.738670	1.239402
H	2.338799	-0.281887	-2.727744
H	1.351814	2.052235	1.854799
H	0.372996	4.417499	-1.403562

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	1.733671
Cl2	C20	1.727439
O3	C8	1.399290
O3	C9	1.427934
O4	C10	1.416580
O4	C8	1.393018
N5	N6	1.333931
N5	C19	1.336117
N5	C11	1.437960
N6	C21	1.308238
N7	C19	1.309712
N7	C21	1.347264
C8	C11	1.538144
C8	C12	1.529168
C9	H22	1.093895
C9	C10	1.521550
C9	C13	1.521046
C10	H24	1.095862
C10	H23	1.089722
C11	H25	1.088270
C11	H26	1.089661
C12	C15	1.394216
C12	C16	1.391796
C13	H28	1.094555
C13	H27	1.092885
C13	C14	1.520692
C14	H31	1.090266
C14	H30	1.091723
C14	H29	1.091636
C15	C17	1.386875
C16	H32	1.080313
C16	C18	1.384433
C17	H33	1.081287
C17	C20	1.383440
C18	H34	1.081090
C18	C20	1.382958
C19	H35	1.079215
C21	H36	1.079168

Solvation input


CPCM Dielectric	-0.02399436Eh
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	-1777.72455097	Eh
Nuclear Repulsion	2049.61367509	Eh
Electronic Energy	-3827.33822606	Eh
One Electron Energy	-6513.04494171	Eh
Two Electron Energy	2685.70671565	Eh
Potential Energy	-3550.53382956	Eh
Kinetic Energy	1772.80927859	Eh
Virial Ratio	2.00277259
Dispersion correction	-0.021006646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.71208	34.11763	-1.59446
y	2.38588	-3.78216	-1.39629
z	-7.86874	7.83596	-0.03278
μ [Debye]			5.38776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72455097	Eh
Final Single Point Energy	-1777.74555761
CPCM Dielectric	-0.02399436	Eh
Nuclear Repulsion	2049.61367509	Eh
Dispersion correction	-0.021006646	Eh

Report data

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