etaconazole_RS_CONF37_gas

Title:	etaconazole_RS_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209470
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_RS_CONF37_gas
Cl	1.074104	-0.001432	-2.332954
Cl	4.285055	-3.602692	-0.076836
O	-1.279138	0.107963	-0.591269
O	-1.079072	-0.064772	1.627527
N	-0.894483	2.614137	0.711382
N	-1.368011	3.290509	-0.339124
N	-2.513833	3.821757	1.513895
C	-0.372374	0.218096	0.457329
C	-2.465540	-0.537706	-0.152879
C	-2.111594	-0.961608	1.273151
C	0.160520	1.652090	0.568223
C	0.799823	-0.747706	0.282151
C	-3.658113	0.400254	-0.237754
C	-3.882193	0.962118	-1.633005
C	1.486516	-0.905628	-0.921175
C	1.248374	-1.485637	1.373281
C	2.555967	-1.781933	-1.035913
C	2.312278	-2.366014	1.282943
C	-1.594123	2.939875	1.809190
C	2.958575	-2.511606	0.068188
C	-2.335201	4.000050	0.187024
H	-2.638935	-1.410316	-0.792174
H	-2.934679	-0.838604	1.977629
H	-1.764579	-2.000647	1.316257
H	0.731211	1.913619	-0.320150
H	0.829778	1.713692	1.428088
H	-3.537823	1.216854	0.480038
H	-4.541813	-0.161259	0.082115
H	-3.032665	1.560973	-1.956111
H	-4.035802	0.166426	-2.364396
H	-4.765103	1.600519	-1.651182
H	0.749527	-1.370419	2.325435
H	3.068600	-1.888368	-1.981252
H	2.633858	-2.929104	2.147495
H	-1.395537	2.520574	2.782692
H	-2.928851	4.678572	-0.405014

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	1.726492
Cl2	C20	1.723673
O3	C9	1.420079
O3	C8	1.390650
O4	C10	1.412798
O4	C8	1.395994
N5	C11	1.434943
N5	C19	1.341933
N5	N6	1.336140
N6	C21	1.309861
N7	C21	1.350661
N7	C19	1.307968
C8	C11	1.533823
C8	C12	1.528891
C9	C10	1.529226
C9	C13	1.519606
C9	H22	1.095542
C10	H24	1.096303
C10	H23	1.090361
C11	H26	1.091361
C11	H25	1.087792
C12	C15	1.394446
C12	C16	1.391512
C13	C14	1.520733
C13	H28	1.094778
C13	H27	1.093860
C14	H30	1.091629
C14	H31	1.089686
C14	H29	1.088450
C15	C17	1.387372
C16	C18	1.383877
C16	H32	1.081074
C17	C20	1.383313
C17	H33	1.080642
C18	C20	1.383664
C18	H34	1.080710
C19	H35	1.078404
C21	H36	1.078574

Total SCF energy

	Value	Units
Total Energy	-1777.70196834	Eh
Nuclear Repulsion	2039.15937545	Eh
Electronic Energy	-3816.86134379	Eh
One Electron Energy	-6491.75335558	Eh
Two Electron Energy	2674.89201179	Eh
Potential Energy	-3550.51244640	Eh
Kinetic Energy	1772.81047806	Eh
Virial Ratio	2.00275917
Dispersion correction	-0.021438778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.45780	29.50560	0.04780
y	9.35361	-10.53378	-1.18017
z	6.12091	-5.46727	0.65364
μ [Debye]			3.43128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70196834	Eh
Final Single Point Energy	-1777.72340712
Nuclear Repulsion	2039.15937545	Eh
Dispersion correction	-0.021438778	Eh

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