etaconazole_RS_CONF95_water

Title:	etaconazole_RS_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209279
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_CONF95_water
Cl	1.646993	-0.397493	2.244317
Cl	3.973019	-3.580066	-1.337104
O	-1.398417	0.322354	-1.001415
O	-1.077489	0.051684	1.180609
N	-0.832946	2.744305	0.436639
N	-0.992617	3.113033	1.710067
N	-2.535040	4.094285	0.408214
C	-0.418549	0.358974	-0.006099
C	-2.447394	-0.558045	-0.591366
C	-2.047360	-0.923352	0.843264
C	0.154653	1.775604	0.045928
C	0.697917	-0.639934	-0.311201
C	-3.785571	0.144846	-0.701899
C	-4.104290	0.618305	-2.110862
C	1.647469	-1.029574	0.632655
C	0.811423	-1.180296	-1.588402
C	2.654483	-1.932511	0.327268
C	1.807456	-2.082452	-1.922123
C	-1.763962	3.325561	-0.321098
C	2.721144	-2.454154	-0.952640
C	-2.016750	3.921116	1.639377
H	-2.442306	-1.445829	-1.232328
H	-2.873123	-0.849703	1.550824
H	-1.631298	-1.933899	0.902705
H	0.536825	2.034853	-0.940810
H	0.986269	1.840767	0.743108
H	-3.815178	0.984994	-0.001151
H	-4.551937	-0.561219	-0.371790
H	-4.107608	-0.213805	-2.817627
H	-5.088677	1.084829	-2.150037
H	-3.382043	1.353220	-2.467308
H	0.103225	-0.891739	-2.351885
H	3.374214	-2.221017	1.080369
H	1.863437	-2.484680	-2.923707
H	-1.824749	3.187744	-1.388332
H	-2.403561	4.416813	2.515849

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	1.731179
Cl2	C20	1.727044
O3	C9	1.429544
O3	C8	1.397189
O4	C10	1.416032
O4	C8	1.391727
N5	C11	1.437494
N5	N6	1.335318
N5	C19	1.333722
N6	C21	1.306462
N7	C21	1.346987
N7	C19	1.310494
C8	C11	1.529087
C8	C12	1.528856
C9	C10	1.533506
C9	C13	1.515583
C9	H22	1.094997
C10	H24	1.094462
C10	H23	1.089931
C11	H25	1.089457
C11	H26	1.087148
C12	C15	1.394393
C12	C16	1.391444
C13	C14	1.520172
C13	H27	1.094428
C13	H28	1.093077
C14	H29	1.091758
C14	H31	1.090319
C14	H30	1.090045
C15	C17	1.386591
C16	C18	1.384679
C16	H32	1.080609
C17	C20	1.383734
C17	H33	1.080930
C18	C20	1.383071
C18	H34	1.080783
C19	H35	1.077811
C21	H36	1.078676

Solvation input


CPCM Dielectric	-0.02938860Eh
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	-1777.71962565	Eh
Nuclear Repulsion	2027.23159810	Eh
Electronic Energy	-3804.95122374	Eh
One Electron Energy	-6468.05476908	Eh
Two Electron Energy	2663.10354534	Eh
Potential Energy	-3550.55011669	Eh
Kinetic Energy	1772.83049104	Eh
Virial Ratio	2.00275781
Dispersion correction	-0.020675583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.29744	31.12811	-0.16934
y	9.40595	-10.98295	-1.57700
z	-10.46574	8.83398	-1.63176
μ [Debye]			5.78406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71962565	Eh
Final Single Point Energy	-1777.74030123
CPCM Dielectric	-0.0293886	Eh
Nuclear Repulsion	2027.2315981	Eh
Dispersion correction	-0.020675583	Eh

Report data

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