etaconazole_RR_CONF14_gas

Title:	etaconazole_RR_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209685
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_CONF14_gas
Cl	-0.505149	1.145879	-2.383824
Cl	3.682693	2.665227	0.534468
O	-2.424568	0.007943	-0.446127
O	-1.683047	-1.182393	1.295691
N	0.119207	-2.621697	-0.478007
N	1.294766	-2.402574	-1.075030
N	1.539865	-3.833631	0.632941
C	-1.317252	-0.695253	0.037253
C	-3.320169	0.287877	0.620375
C	-2.571741	-0.234745	1.845529
C	-1.057859	-1.899771	-0.875745
C	-0.078708	0.191006	0.141245
C	-3.704273	1.758540	0.672867
C	-2.541453	2.740579	0.658561
C	0.354806	1.022020	-0.888540
C	0.711790	0.131281	1.283989
C	1.503640	1.788135	-0.772337
C	1.865372	0.882379	1.423987
C	0.285942	-3.473066	0.545743
C	2.251350	1.714679	0.389137
C	2.114683	-3.150044	-0.379706
H	-4.230641	-0.304186	0.465571
H	-2.032357	0.561916	2.372187
H	-3.222212	-0.739100	2.559851
H	-0.914623	-1.572020	-1.902561
H	-1.926007	-2.560195	-0.843751
H	-4.366643	1.976217	-0.167771
H	-4.312208	1.902465	1.572130
H	-1.828792	2.566535	1.465448
H	-1.995284	2.691020	-0.281155
H	-2.910474	3.759717	0.770510
H	0.425068	-0.529966	2.089472
H	1.813744	2.427274	-1.586478
H	2.458700	0.811698	2.324369
H	-0.522140	-3.795916	1.182984
H	3.166092	-3.208439	-0.612665

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	1.729375
Cl2	C20	1.724357
O3	C9	1.420525
O3	C8	1.397959
O4	C10	1.410722
O4	C8	1.398134
N5	C11	1.436961
N5	C19	1.341899
N5	N6	1.336559
N6	C21	1.309370
N7	C21	1.350245
N7	C19	1.307644
C8	C11	1.533530
C8	C12	1.526519
C9	C10	1.527835
C9	C13	1.520901
C9	H22	1.097024
C10	H23	1.096801
C10	H24	1.089836
C11	H26	1.091267
C11	H25	1.087331
C12	C15	1.392471
C12	C16	1.390798
C13	C14	1.522089
C13	H28	1.094976
C13	H27	1.092149
C14	H29	1.090524
C14	H31	1.089657
C14	H30	1.088036
C15	C17	1.385733
C16	C18	1.383654
C16	H32	1.080861
C17	C20	1.383289
C17	H33	1.080504
C18	C20	1.382974
C18	H34	1.080612
C19	H35	1.078566
C21	H36	1.078490

Total SCF energy

	Value	Units
Total Energy	-1777.69967454	Eh
Nuclear Repulsion	2084.74939309	Eh
Electronic Energy	-3862.44906763	Eh
One Electron Energy	-6583.11853891	Eh
Two Electron Energy	2720.66947127	Eh
Potential Energy	-3550.51201553	Eh
Kinetic Energy	1772.81234099	Eh
Virial Ratio	2.00275683
Dispersion correction	-0.022621337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.50333	21.82084	-1.68249
y	-1.75609	2.28015	0.52406
z	11.27780	-10.55706	0.72074
μ [Debye]			4.83935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69967454	Eh
Final Single Point Energy	-1777.72229587
Nuclear Repulsion	2084.74939309	Eh
Dispersion correction	-0.022621337	Eh

Report data

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