etaconazole_RS_CONF49_gas

Title:	etaconazole_RS_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209464
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_CONF49_gas
Cl	1.708583	-0.543097	2.316152
Cl	3.946241	-3.557211	-1.463639
O	-1.358088	0.398820	-0.864761
O	-1.022111	-0.078308	1.306999
N	-0.833183	2.718969	0.567245
N	-1.205473	2.999918	1.819735
N	-2.536853	4.052540	0.352340
C	-0.387139	0.340103	0.136766
C	-2.524602	-0.284847	-0.425312
C	-2.411453	-0.148389	1.085245
C	0.194888	1.757776	0.283916
C	0.718935	-0.643942	-0.229911
C	-3.758804	0.344648	-1.033393
C	-3.802396	0.249577	-2.551511
C	1.680846	-1.086794	0.677226
C	0.804731	-1.120368	-1.533964
C	2.672692	-1.981493	0.303120
C	1.785218	-2.013324	-1.930110
C	-1.644330	3.349991	-0.295380
C	2.715510	-2.442445	-1.000527
C	-2.226717	3.801358	1.643251
H	-2.461568	-1.342648	-0.719997
H	-2.916786	0.753877	1.450001
H	-2.813997	-1.010121	1.619415
H	0.695376	2.037539	-0.644276
H	0.927052	1.791902	1.087163
H	-3.824812	1.389012	-0.714963
H	-4.630643	-0.162441	-0.609607
H	-2.969719	0.782460	-3.009484
H	-3.759005	-0.787781	-2.887318
H	-4.723182	0.682555	-2.940707
H	0.078827	-0.788630	-2.262506
H	3.402914	-2.313015	1.027433
H	1.822155	-2.370278	-2.949562
H	-1.541588	3.272961	-1.366360
H	-2.761553	4.231918	2.475285

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	1.726978
Cl2	C20	1.723913
O3	C9	1.421714
O3	C8	1.396154
O4	C10	1.408672
O4	C8	1.395601
N5	C11	1.435652
N5	C19	1.341741
N5	N6	1.336512
N6	C21	1.310111
N7	C21	1.351195
N7	C19	1.307560
C8	C11	1.539547
C8	C12	1.525187
C9	C10	1.520923
C9	C13	1.513037
C9	H22	1.099889
C10	H23	1.096582
C10	H24	1.090853
C11	H25	1.091007
C11	H26	1.087398
C12	C15	1.394377
C12	C16	1.391006
C13	C14	1.521716
C13	H28	1.094000
C13	H27	1.093824
C14	H30	1.091220
C14	H29	1.089520
C14	H31	1.089399
C15	C17	1.387155
C16	C18	1.384073
C16	H32	1.080630
C17	C20	1.383404
C17	H33	1.080630
C18	C20	1.383370
C18	H34	1.080770
C19	H35	1.078651
C21	H36	1.078755

Total SCF energy

	Value	Units
Total Energy	-1777.70186873	Eh
Nuclear Repulsion	2024.92099790	Eh
Electronic Energy	-3802.62286663	Eh
One Electron Energy	-6463.18464933	Eh
Two Electron Energy	2660.56178270	Eh
Potential Energy	-3550.51259898	Eh
Kinetic Energy	1772.81073024	Eh
Virial Ratio	2.00275897
Dispersion correction	-0.020771057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.49506	31.17547	-0.31959
y	11.19794	-11.92026	-0.72232
z	-11.15365	10.21487	-0.93878
μ [Debye]			3.11843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70186873	Eh
Final Single Point Energy	-1777.72263979
Nuclear Repulsion	2024.9209979	Eh
Dispersion correction	-0.020771057	Eh

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