etaconazole_RR_CONF8_octanol

Title:	etaconazole_RR_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209574
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_RR_CONF8_octanol
Cl	0.742046	-0.913953	1.950148
Cl	3.537080	3.086574	-0.147696
O	-2.356796	0.219596	-1.107643
O	-1.849653	-0.957660	0.703121
N	0.060333	-2.512750	-0.927444
N	1.325485	-2.257291	-1.268563
N	1.226540	-4.013197	0.116277
C	-1.324115	-0.504248	-0.498732
C	-3.197289	0.758027	-0.083909
C	-2.657561	0.095177	1.191949
C	-1.025809	-1.700495	-1.406325
C	-0.090749	0.388235	-0.322835
C	-3.160148	2.274106	-0.048787
C	-4.133571	2.832030	0.979805
C	0.851726	0.272795	0.695979
C	0.148215	1.355144	-1.297973
C	1.961670	1.106023	0.759629
C	1.252491	2.186155	-1.268709
C	0.016962	-3.558437	-0.096952
C	2.152024	2.055976	-0.224904
C	1.988349	-3.178385	-0.618897
H	-4.218278	0.423276	-0.294129
H	-2.068567	0.797704	1.795581
H	-3.436645	-0.329105	1.823624
H	-0.772611	-1.352179	-2.406523
H	-1.920294	-2.319685	-1.480453
H	-2.144761	2.612435	0.176759
H	-3.411510	2.663687	-1.038204
H	-3.899138	2.498488	1.992796
H	-4.105405	3.921561	0.987297
H	-5.160518	2.531974	0.763406
H	-0.553343	1.471532	-2.112471
H	2.671110	1.001822	1.568729
H	1.401967	2.921417	-2.046864
H	-0.902356	-3.948363	0.310824
H	3.062355	-3.257949	-0.685186

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	1.730127
Cl2	C20	1.728142
O3	C9	1.429814
O3	C8	1.400412
O4	C10	1.414261
O4	C8	1.387884
N5	C11	1.438329
N5	C19	1.336061
N5	N6	1.335002
N6	C21	1.307619
N7	C21	1.348238
N7	C19	1.309715
C8	C12	1.532533
C8	C11	1.530921
C9	C10	1.535738
C9	C13	1.516941
C9	H22	1.094838
C10	H23	1.097647
C10	H24	1.089036
C11	H26	1.090410
C11	H25	1.088958
C12	C16	1.393883
C12	C15	1.392684
C13	C14	1.522115
C13	H27	1.093777
C13	H28	1.092658
C14	H29	1.091952
C14	H31	1.091550
C14	H30	1.089921
C15	C17	1.389351
C16	C18	1.382339
C16	H32	1.081266
C17	C20	1.381286
C17	H33	1.081113
C18	C20	1.384065
C18	H34	1.080962
C19	H35	1.078642
C21	H36	1.078987

Solvation input


CPCM Dielectric	-0.02454731Eh
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	-1777.72392988	Eh
Nuclear Repulsion	2076.23746747	Eh
Electronic Energy	-3853.96139736	Eh
One Electron Energy	-6566.60934064	Eh
Two Electron Energy	2712.64794329	Eh
Potential Energy	-3550.53195620	Eh
Kinetic Energy	1772.80802631	Eh
Virial Ratio	2.00277295
Dispersion correction	-0.021729032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.97659	27.54727	-2.42932
y	5.90735	-4.63053	1.27682
z	-3.06733	2.74785	-0.31947
μ [Debye]			7.02288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72392988	Eh
Final Single Point Energy	-1777.74565892
CPCM Dielectric	-0.02454731	Eh
Nuclear Repulsion	2076.23746747	Eh
Dispersion correction	-0.021729032	Eh

Report data

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