etaconazole_RR_CONF50_water

Title:	etaconazole_RR_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209531
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_CONF50_water
Cl	0.139549	1.122692	-2.210865
Cl	3.182651	4.295097	0.795785
O	-1.356813	-0.516119	-0.301969
O	-0.419198	-1.243207	1.593975
N	-0.095495	-3.017983	-0.593513
N	0.005933	-4.034714	0.267148
N	-1.618091	-4.431455	-1.230599
C	-0.128536	-0.742665	0.323708
C	-2.406554	-0.544803	0.663995
C	-1.651806	-0.662707	1.981491
C	0.662908	-1.805808	-0.444273
C	0.689270	0.545108	0.409281
C	-3.281397	0.685914	0.560016
C	-3.957008	0.833072	-0.794075
C	0.853723	1.422233	-0.661873
C	1.342783	0.861490	1.596586
C	1.617891	2.574530	-0.552065
C	2.107551	2.007089	1.736169
C	-1.072918	-3.263877	-1.467072
C	2.234975	2.858157	0.653421
C	-0.917850	-4.853786	-0.160472
H	-3.009408	-1.443247	0.484423
H	-1.498508	0.317356	2.448802
H	-2.138834	-1.317132	2.701515
H	1.589469	-2.035822	0.077970
H	0.928076	-1.436641	-1.433174
H	-4.038309	0.616979	1.346259
H	-2.683421	1.574454	0.780923
H	-4.562546	-0.042103	-1.036053
H	-4.616677	1.700639	-0.806146
H	-3.225161	0.965028	-1.591028
H	1.253401	0.198371	2.445385
H	1.728185	3.237740	-1.398625
H	2.593881	2.224769	2.676587
H	-1.335445	-2.585345	-2.262223
H	-1.092652	-5.804278	0.318650

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	1.731804
Cl2	C20	1.727181
O3	C9	1.426838
O3	C8	1.396946
O4	C10	1.416500
O4	C8	1.395924
N5	C11	1.437642
N5	N6	1.335952
N5	C19	1.333763
N6	C21	1.306565
N7	C21	1.346801
N7	C19	1.310104
C8	C11	1.531813
C8	C12	1.527903
C9	C10	1.522938
C9	C13	1.513548
C9	H22	1.096759
C10	H23	1.096542
C10	H24	1.088073
C11	H26	1.088358
C11	H25	1.088191
C12	C15	1.394189
C12	C16	1.391715
C13	C14	1.520417
C13	H28	1.093562
C13	H27	1.093547
C14	H29	1.091403
C14	H31	1.090021
C14	H30	1.089946
C15	C17	1.387011
C16	C18	1.384468
C16	H32	1.080822
C17	C20	1.383631
C17	H33	1.081053
C18	C20	1.383075
C18	H34	1.080873
C19	H35	1.077771
C21	H36	1.078679

Solvation input


CPCM Dielectric	-0.02641812Eh
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	-1777.71867945	Eh
Nuclear Repulsion	2033.33789089	Eh
Electronic Energy	-3811.05657035	Eh
One Electron Energy	-6480.01833737	Eh
Two Electron Energy	2668.96176702	Eh
Potential Energy	-3550.55297823	Eh
Kinetic Energy	1772.83429877	Eh
Virial Ratio	2.00275513
Dispersion correction	-0.020542561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.29869	23.09756	-0.20113
y	-10.89006	12.35037	1.46032
z	6.38093	-5.56496	0.81597
μ [Debye]			4.28260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71867945	Eh
Final Single Point Energy	-1777.73922201
CPCM Dielectric	-0.02641812	Eh
Nuclear Repulsion	2033.33789089	Eh
Dispersion correction	-0.020542561	Eh

Report data

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