etaconazole_RR_CONF1_octanol

Title:	etaconazole_RR_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437939
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_RR_CONF1_octanol
Cl	-0.454952	1.053538	-2.331879
Cl	3.681876	2.589970	0.652243
O	-2.430672	-0.033609	-0.361701
O	-1.698083	-1.255708	1.343847
N	0.128353	-2.623607	-0.551634
N	1.251915	-2.326772	-1.207827
N	1.665513	-3.798126	0.427454
C	-1.329616	-0.753680	0.094140
C	-3.119511	0.503323	0.766992
C	-2.537730	-0.287126	1.949304
C	-1.106030	-1.943586	-0.846058
C	-0.078144	0.117583	0.210799
C	-2.936530	2.002922	0.906343
C	-3.460014	2.796891	-0.278186
C	0.374712	0.943139	-0.815924
C	0.691494	0.066570	1.368381
C	1.524892	1.706166	-0.689527
C	1.844804	0.816874	1.524436
C	0.389524	-3.498290	0.423608
C	2.249116	1.637671	0.487996
C	2.144675	-3.054319	-0.589761
H	-4.180778	0.278121	0.626347
H	-1.971478	0.360151	2.628791
H	-3.299931	-0.805909	2.530373
H	-1.067171	-1.617536	-1.882202
H	-1.938438	-2.640320	-0.743930
H	-3.465051	2.306863	1.815696
H	-1.880418	2.232822	1.077852
H	-3.347549	3.868383	-0.104346
H	-2.919323	2.555518	-1.194224
H	-4.520603	2.603038	-0.454028
H	0.390516	-0.579393	2.181207
H	1.851273	2.340395	-1.502095
H	2.414178	0.753578	2.441393
H	-0.367396	-3.886055	1.086825
H	3.182313	-3.053378	-0.885355

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	1.731661
Cl2	C20	1.728193
O3	C8	1.392342
O3	C9	1.427145
O4	C8	1.396269
O4	C10	1.417652
N5	C19	1.335806
N5	N6	1.334576
N5	C11	1.439728
N6	C21	1.307039
N7	C19	1.310750
N7	C21	1.348173
C8	C11	1.532919
C8	C12	1.529343
C9	C13	1.517135
C9	C10	1.536600
C9	H22	1.093977
C10	H23	1.096044
C10	H24	1.089829
C11	H25	1.086928
C11	H26	1.090308
C12	C16	1.391022
C12	C15	1.393119
C13	H28	1.094368
C13	H27	1.094823
C13	C14	1.519056
C14	H29	1.091313
C14	H31	1.092405
C14	H30	1.090749
C15	C17	1.386038
C16	C18	1.384714
C16	H32	1.080991
C17	C20	1.384107
C17	H33	1.081220
C18	C20	1.382528
C18	H34	1.081205
C19	H35	1.078493
C21	H36	1.078920

Solvation input


CPCM Dielectric	-0.02333425Eh
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	-1777.72541286	Eh
Nuclear Repulsion	2083.88990441	Eh
Electronic Energy	-3861.61531727	Eh
One Electron Energy	-6581.76459956	Eh
Two Electron Energy	2720.14928229	Eh
Potential Energy	-3550.53453491	Eh
Kinetic Energy	1772.80912205	Eh
Virial Ratio	2.00277316
Dispersion correction	-0.022242488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.38065	22.27767	-2.10298
y	-0.65205	1.24406	0.59201
z	9.43389	-8.19817	1.23571
μ [Debye]			6.37985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72541286	Eh
Final Single Point Energy	-1777.74765535
CPCM Dielectric	-0.02333425	Eh
Nuclear Repulsion	2083.88990441	Eh
Dispersion correction	-0.022242488	Eh

Report data

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