etaconazole_RR_CONF42_octanol

Title:	etaconazole_RR_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437916
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_CONF42_octanol
Cl	0.306714	0.966297	-2.323640
Cl	2.851100	4.414442	0.839501
O	-1.389390	-0.631495	-0.468246
O	-0.565969	-1.229407	1.529188
N	0.015885	-3.100302	-0.497866
N	-0.696355	-3.441309	-1.573699
N	-0.836899	-5.032608	-0.003693
C	-0.209414	-0.772191	0.253106
C	-2.468997	-0.476270	0.446174
C	-1.980399	-1.283496	1.641114
C	0.685868	-1.831243	-0.404822
C	0.561197	0.543074	0.370920
C	-2.776270	0.977066	0.772398
C	-3.125276	1.811058	-0.448938
C	0.823098	1.370652	-0.719681
C	1.058230	0.946658	1.606897
C	1.521146	2.561846	-0.584926
C	1.763390	2.126682	1.769702
C	-0.080839	-4.054676	0.432498
C	1.983366	2.930562	0.665570
C	-1.186002	-4.605108	-1.234157
H	-3.343964	-0.938235	-0.017411
H	-2.284094	-0.857325	2.599035
H	-2.322662	-2.321606	1.601498
H	1.589813	-1.952469	0.192304
H	0.988778	-1.533513	-1.406049
H	-3.621550	0.975058	1.466845
H	-1.941652	1.432452	1.314088
H	-2.299880	1.858216	-1.159125
H	-3.991673	1.403924	-0.974718
H	-3.369189	2.834544	-0.161764
H	0.887153	0.329234	2.476964
H	1.700623	3.188449	-1.447578
H	2.130309	2.409304	2.746590
H	0.418125	-3.999588	1.387256
H	-1.815976	-5.173036	-1.901342

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	1.732870
Cl2	C20	1.727748
O3	C8	1.390139
O3	C9	1.423310
O4	C8	1.401629
O4	C10	1.419882
N5	C11	1.438070
N5	C19	1.336324
N5	N6	1.334537
N6	C21	1.307467
N7	C21	1.348581
N7	C19	1.310817
C8	C12	1.528935
C8	C11	1.534924
C9	C13	1.520863
C9	C10	1.522571
C9	H22	1.092653
C10	H23	1.091542
C10	H24	1.093794
C11	H26	1.087591
C11	H25	1.090125
C12	C16	1.391963
C12	C15	1.393875
C13	H28	1.094254
C13	H27	1.093965
C13	C14	1.519543
C14	H29	1.089894
C14	H31	1.090636
C14	H30	1.092175
C15	C17	1.387218
C16	C18	1.384273
C16	H32	1.080507
C17	C20	1.383235
C17	H33	1.081208
C18	C20	1.383373
C18	H34	1.081117
C19	H35	1.078686
C21	H36	1.079141

Solvation input


CPCM Dielectric	-0.02453253Eh
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	-1777.72585574	Eh
Nuclear Repulsion	2046.43083734	Eh
Electronic Energy	-3824.15669308	Eh
One Electron Energy	-6506.48153194	Eh
Two Electron Energy	2682.32483886	Eh
Potential Energy	-3550.52907625	Eh
Kinetic Energy	1772.80322051	Eh
Virial Ratio	2.00277675
Dispersion correction	-0.021474022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.51115	20.46658	-0.04457
y	-9.49364	10.49640	1.00275
z	8.40566	-6.82115	1.58450
μ [Debye]			4.76758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72585574	Eh
Final Single Point Energy	-1777.74732977
CPCM Dielectric	-0.02453253	Eh
Nuclear Repulsion	2046.43083734	Eh
Dispersion correction	-0.021474022	Eh

Report data

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