etaconazole_RR_CONF52_water

Title:	etaconazole_RR_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209529
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_CONF52_water
Cl	0.654973	0.814319	-2.329641
Cl	2.858706	4.470459	0.851895
O	-1.299793	-0.560346	-0.634421
O	-0.833706	-0.974150	1.527018
N	-0.025074	-3.052525	-0.307091
N	-0.184948	-3.928097	0.689408
N	-1.394987	-4.542895	-1.098654
C	-0.257479	-0.677310	0.287704
C	-2.566756	-0.733981	-0.004549
C	-2.197468	-1.318204	1.354582
C	0.688627	-1.815145	-0.137181
C	0.540915	0.615970	0.399749
C	-3.365670	0.558000	0.041360
C	-2.708465	1.717866	0.772426
C	0.970671	1.340589	-0.710225
C	0.880898	1.113093	1.654153
C	1.679125	2.526300	-0.581316
C	1.594672	2.288558	1.812086
C	-0.760091	-3.426289	-1.355086
C	1.980587	2.991893	0.685364
C	-1.006004	-4.798533	0.164495
H	-3.127659	-1.466559	-0.590565
H	-2.775853	-0.889117	2.174266
H	-2.330714	-2.403210	1.381355
H	1.460189	-1.960648	0.616209
H	1.188074	-1.574672	-1.073806
H	-3.600429	0.857655	-0.983037
H	-4.324431	0.317665	0.509434
H	-3.383660	2.573331	0.799500
H	-2.458576	1.475436	1.806495
H	-1.795820	2.045007	0.274896
H	0.578960	0.579177	2.542919
H	1.988076	3.073873	-1.460590
H	1.836677	2.646457	2.802733
H	-0.785269	-2.875553	-2.281194
H	-1.335783	-5.664429	0.716133

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	1.731801
Cl2	C20	1.727710
O3	C9	1.425512
O3	C8	1.396572
O4	C10	1.417023
O4	C8	1.398589
N5	C11	1.438523
N5	N6	1.336112
N5	C19	1.333508
N6	C21	1.306647
N7	C21	1.346181
N7	C19	1.309832
C8	C11	1.539582
C8	C12	1.523995
C9	C10	1.524771
C9	C13	1.519732
C9	H22	1.093022
C10	H24	1.093485
C10	H23	1.091113
C11	H26	1.088366
C11	H25	1.088152
C12	C15	1.393487
C12	C16	1.391492
C13	C14	1.520416
C13	H28	1.093653
C13	H27	1.092838
C14	H30	1.091107
C14	H29	1.090157
C14	H31	1.089715
C15	C17	1.387240
C16	C18	1.384245
C16	H32	1.079879
C17	C20	1.382799
C17	H33	1.080930
C18	C20	1.383153
C18	H34	1.080759
C19	H35	1.077785
C21	H36	1.078348

Solvation input


CPCM Dielectric	-0.02492076Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71558809	Eh
Nuclear Repulsion	2054.57934938	Eh
Electronic Energy	-3832.29493747	Eh
One Electron Energy	-6522.60823996	Eh
Two Electron Energy	2690.31330249	Eh
Potential Energy	-3550.55448936	Eh
Kinetic Energy	1772.83890127	Eh
Virial Ratio	2.00275078
Dispersion correction	-0.022237727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.26718	21.81485	-0.45233
y	-10.33743	11.28347	0.94604
z	8.36906	-7.94185	0.42721
μ [Debye]			2.87809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71558809	Eh
Final Single Point Energy	-1777.73782581
CPCM Dielectric	-0.02492076	Eh
Nuclear Repulsion	2054.57934938	Eh
Dispersion correction	-0.022237727	Eh

Report data

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