etaconazole_RS_CONF11_octanol

Title:	etaconazole_RS_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437813
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF11_octanol
Cl	0.859463	-1.261284	2.608161
Cl	4.156883	-1.514402	-1.568903
O	-2.166553	0.189351	-0.400182
O	-1.855809	-0.980543	1.470180
N	-0.407284	2.283379	0.710221
N	0.898455	2.463159	0.920364
N	0.192923	3.751733	-0.768683
C	-1.270617	-0.018195	0.642929
C	-2.790738	-1.062750	-0.671049
C	-2.782343	-1.735206	0.703895
C	-1.148189	1.286252	1.438662
C	0.089899	-0.465644	0.107487
C	-4.165860	-0.840106	-1.258575
C	-4.140173	-0.151694	-2.613885
C	1.092048	-1.002458	0.911825
C	0.399100	-0.253707	-1.232666
C	2.339406	-1.334973	0.405411
C	1.636346	-0.570622	-1.766132
C	-0.814030	3.052822	-0.303429
C	2.599397	-1.113683	-0.935291
C	1.214458	3.352202	0.015381
H	-2.178080	-1.637007	-1.378459
H	-3.760676	-1.692313	1.191015
H	-2.472594	-2.780696	0.643272
H	-0.633708	1.113864	2.380873
H	-2.146415	1.664509	1.661472
H	-4.771862	-0.268170	-0.549568
H	-4.643295	-1.819373	-1.353939
H	-3.556510	-0.722603	-3.339192
H	-5.149588	-0.049040	-3.014224
H	-3.709640	0.848991	-2.554632
H	-0.343370	0.178725	-1.888776
H	3.097296	-1.752976	1.053287
H	1.838901	-0.390263	-2.812626
H	-1.833378	3.074577	-0.655087
H	2.219711	3.731883	-0.081923

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	1.731659
Cl2	C20	1.728526
O3	C8	1.390632
O3	C9	1.425038
O4	C10	1.419568
O4	C8	1.397465
N5	C19	1.336028
N5	N6	1.334704
N5	C11	1.440079
N6	C21	1.307383
N7	C19	1.311065
N7	C21	1.348301
C8	C11	1.532893
C8	C12	1.529023
C9	C10	1.530601
C9	H22	1.097975
C9	C13	1.511859
C10	H24	1.092094
C10	H23	1.093737
C11	H26	1.090494
C11	H25	1.087276
C12	C15	1.392635
C12	C16	1.391594
C13	H27	1.094093
C13	H28	1.093619
C13	C14	1.520341
C14	H31	1.090981
C14	H30	1.090746
C14	H29	1.092094
C15	C17	1.386695
C16	H32	1.081083
C16	C18	1.384124
C17	H33	1.081142
C17	C20	1.383491
C18	H34	1.081068
C18	C20	1.382996
C19	H35	1.078521
C21	H36	1.078962

Solvation input


CPCM Dielectric	-0.02350492Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72653169	Eh
Nuclear Repulsion	2059.30848021	Eh
Electronic Energy	-3837.03501190	Eh
One Electron Energy	-6532.49243859	Eh
Two Electron Energy	2695.45742669	Eh
Potential Energy	-3550.53384815	Eh
Kinetic Energy	1772.80731646	Eh
Virial Ratio	2.00277482
Dispersion correction	-0.021089683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.16174	30.91615	-2.24559
y	3.39046	-4.59095	-1.20050
z	-11.43012	10.91962	-0.51050
μ [Debye]			6.60109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72653169	Eh
Final Single Point Energy	-1777.74762138
CPCM Dielectric	-0.02350492	Eh
Nuclear Repulsion	2059.30848021	Eh
Dispersion correction	-0.021089683	Eh

Report data

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