etaconazole_RR_CONF1_water

Title:	etaconazole_RR_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209566
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_CONF1_water
Cl	-0.509170	1.078887	-2.315384
Cl	3.682772	2.509835	0.640879
O	-2.468415	-0.061154	-0.374027
O	-1.735873	-1.284694	1.329282
N	0.126753	-2.616856	-0.569907
N	1.243845	-2.308937	-1.235614
N	1.713116	-3.634182	0.513317
C	-1.362153	-0.779547	0.079305
C	-3.127217	0.503038	0.762007
C	-2.554211	-0.299416	1.940876
C	-1.124576	-1.965207	-0.863089
C	-0.110927	0.090594	0.203285
C	-2.897683	1.996747	0.895194
C	-3.424222	2.805614	-0.277753
C	0.334704	0.935276	-0.810539
C	0.675896	0.004154	1.347314
C	1.493074	1.685721	-0.684131
C	1.840330	0.737342	1.501414
C	0.425471	-3.395019	0.472249
C	2.235563	1.579611	0.478791
C	2.159357	-2.942267	-0.552437
H	-4.195766	0.310084	0.634749
H	-1.970527	0.336377	2.615989
H	-3.323358	-0.803407	2.524980
H	-1.095727	-1.637412	-1.898846
H	-1.941376	-2.679245	-0.758724
H	-3.399210	2.313386	1.814720
H	-1.832743	2.196659	1.046403
H	-3.279825	3.873261	-0.105634
H	-2.909283	2.550508	-1.204556
H	-4.492825	2.638592	-0.429715
H	0.380312	-0.656037	2.150417
H	1.812742	2.336224	-1.486200
H	2.424961	0.644628	2.405659
H	-0.316326	-3.775287	1.155769
H	3.198281	-2.911768	-0.840676

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	1.731273
Cl2	C20	1.728006
O3	C9	1.429303
O3	C8	1.394781
O4	C10	1.419330
O4	C8	1.399029
N5	C11	1.440981
N5	N6	1.336366
N5	C19	1.334488
N6	C21	1.306139
N7	C21	1.346740
N7	C19	1.310311
C8	C11	1.533082
C8	C12	1.529079
C9	C10	1.536880
C9	C13	1.517100
C9	H22	1.093262
C10	H23	1.095763
C10	H24	1.089390
C11	H26	1.089910
C11	H25	1.086772
C12	C15	1.392808
C12	C16	1.391174
C13	C14	1.518984
C13	H27	1.094220
C13	H28	1.094041
C14	H31	1.092200
C14	H29	1.091030
C14	H30	1.090507
C15	C17	1.385990
C16	C18	1.384636
C16	H32	1.080831
C17	C20	1.383812
C17	H33	1.081044
C18	C20	1.382528
C18	H34	1.080763
C19	H35	1.077992
C21	H36	1.078599

Solvation input


CPCM Dielectric	-0.02689927Eh
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	-1777.71699058	Eh
Nuclear Repulsion	2092.87508317	Eh
Electronic Energy	-3870.59207375	Eh
One Electron Energy	-6599.76687344	Eh
Two Electron Energy	2729.17479970	Eh
Potential Energy	-3550.53951093	Eh
Kinetic Energy	1772.82252035	Eh
Virial Ratio	2.00276083
Dispersion correction	-0.022659528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.02180	21.89805	-2.12375
y	-0.51202	1.08315	0.57113
z	9.42627	-8.12392	1.30235
μ [Debye]			6.49658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71699058	Eh
Final Single Point Energy	-1777.73965011
CPCM Dielectric	-0.02689927	Eh
Nuclear Repulsion	2092.87508317	Eh
Dispersion correction	-0.022659528	Eh

Report data

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