etaconazole_RR_CONF48_water

Title:	etaconazole_RR_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437872
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_RR_CONF48_water
Cl	0.550209	0.961935	-2.353798
Cl	3.313842	4.261748	0.784050
O	-1.281298	-0.430887	-0.526536
O	-0.600209	-1.069937	1.511204
N	-0.114889	-3.007519	-0.487570
N	-0.184997	-3.944651	0.461941
N	-1.613933	-4.407322	-1.205812
C	-0.143289	-0.670095	0.254669
C	-2.450783	-0.479692	0.290203
C	-1.871077	-0.472640	1.696499
C	0.680495	-1.819477	-0.337590
C	0.716297	0.588227	0.352114
C	-3.372724	0.681241	-0.016005
C	-4.651709	0.607715	0.806300
C	1.066442	1.365226	-0.751179
C	1.215972	0.980295	1.590250
C	1.863695	2.493172	-0.628143
C	2.009630	2.104438	1.743448
C	-0.979072	-3.290560	-1.463480
C	2.324754	2.854833	0.625319
C	-1.086871	-4.759449	-0.017395
H	-2.973487	-1.425737	0.098489
H	-1.777244	0.547737	2.089055
H	-2.435790	-1.070491	2.408939
H	1.528355	-2.045036	0.306119
H	1.076666	-1.541258	-1.312129
H	-2.849991	1.621216	0.181545
H	-3.621911	0.671727	-1.079308
H	-5.322133	1.428625	0.553870
H	-5.189839	-0.324033	0.622642
H	-4.454801	0.669645	1.878234
H	0.980828	0.395674	2.468193
H	2.118987	3.077902	-1.500889
H	2.373898	2.383013	2.722167
H	-1.095995	-2.677356	-2.342417
H	-1.375961	-5.653597	0.512196

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	1.731337
Cl2	C20	1.727108
O3	C9	1.427284
O3	C8	1.400916
O4	C8	1.395539
O4	C10	1.416405
N5	C11	1.437558
N5	N6	1.335928
N5	C19	1.333913
N6	C21	1.306536
N7	C21	1.346894
N7	C19	1.310190
C8	C11	1.533124
C8	C12	1.527009
C9	H22	1.097713
C9	C10	1.521111
C9	C13	1.513771
C10	H24	1.088070
C10	H23	1.097303
C11	H25	1.088166
C11	H26	1.088156
C12	C15	1.394125
C12	C16	1.391536
C13	H27	1.093540
C13	H28	1.092153
C13	C14	1.522299
C14	H30	1.091544
C14	H31	1.091627
C14	H29	1.089533
C15	C17	1.386727
C16	C18	1.384579
C16	H32	1.080675
C17	H33	1.081096
C17	C20	1.383669
C18	H34	1.080827
C18	C20	1.382971
C19	H35	1.078063
C21	H36	1.078675

Solvation input


CPCM Dielectric	-0.02697851Eh
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	-1777.71942667	Eh
Nuclear Repulsion	2020.66395587	Eh
Electronic Energy	-3798.38338254	Eh
One Electron Energy	-6454.73032661	Eh
Two Electron Energy	2656.34694407	Eh
Potential Energy	-3550.54450873	Eh
Kinetic Energy	1772.82508206	Eh
Virial Ratio	2.00276076
Dispersion correction	-0.020063894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.84411	26.57472	-0.26939
y	-10.80468	12.23186	1.42719
z	9.24048	-8.57509	0.66539
μ [Debye]			4.06066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71942667	Eh
Final Single Point Energy	-1777.73949056
CPCM Dielectric	-0.02697851	Eh
Nuclear Repulsion	2020.66395587	Eh
Dispersion correction	-0.020063894	Eh

Report data

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