etaconazole_RR_CONF55_gas

Title:	etaconazole_RR_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437956
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_CONF55_gas
Cl	0.556312	0.811724	-2.361442
Cl	2.973431	4.445549	0.689243
O	-1.327471	-0.538330	-0.565482
O	-0.763908	-0.926408	1.574293
N	-0.049729	-3.026774	-0.335908
N	-0.166349	-3.935704	0.636846
N	-1.361265	-4.552232	-1.158627
C	-0.246725	-0.652704	0.310170
C	-2.555723	-0.768556	0.108896
C	-2.110800	-1.327913	1.460965
C	0.674855	-1.801067	-0.149333
C	0.562314	0.636278	0.371513
C	-3.401321	0.494621	0.177485
C	-2.763260	1.672081	0.899800
C	0.954144	1.343728	-0.763348
C	0.962435	1.139325	1.605838
C	1.691107	2.515501	-0.672018
C	1.703783	2.301590	1.721466
C	-0.773945	-3.408485	-1.398590
C	2.059352	2.988740	0.574255
C	-0.956937	-4.831909	0.098625
H	-3.107429	-1.528502	-0.453198
H	-2.672396	-0.907606	2.298006
H	-2.197295	-2.416858	1.504736
H	1.448068	-1.971345	0.597827
H	1.162744	-1.538920	-1.087318
H	-3.660917	0.790467	-0.841919
H	-4.346629	0.226172	0.659558
H	-2.498555	1.437237	1.931568
H	-1.859979	2.011076	0.394826
H	-3.453731	2.514620	0.929305
H	0.678948	0.612410	2.505180
H	1.971559	3.050022	-1.568301
H	1.996752	2.668897	2.694743
H	-0.834963	-2.829062	-2.306381
H	-1.247893	-5.724466	0.629639

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	1.730665
Cl2	C20	1.723675
O3	C9	1.419997
O3	C8	1.395657
O4	C8	1.392982
O4	C10	1.410024
N5	C11	1.436033
N5	N6	1.336415
N5	C19	1.341449
N6	C21	1.310685
N7	C21	1.349957
N7	C19	1.307931
C8	C12	1.523083
C8	C11	1.542462
C9	C13	1.521630
C9	C10	1.529355
C9	H22	1.094462
C10	H23	1.092101
C10	H24	1.093251
C11	H26	1.089299
C11	H25	1.088623
C12	C15	1.393530
C12	C16	1.391658
C13	H28	1.094562
C13	H27	1.092749
C13	C14	1.521602
C14	H29	1.090764
C14	H31	1.089721
C14	H30	1.088960
C15	C17	1.387266
C16	C18	1.383411
C16	H32	1.080195
C17	H33	1.080597
C17	C20	1.383024
C18	H34	1.080747
C18	C20	1.383726
C19	H35	1.078675
C21	H36	1.078559

Total SCF energy

	Value	Units
Total Energy	-1777.69988499	Eh
Nuclear Repulsion	2050.93889215	Eh
Electronic Energy	-3828.63877713	Eh
One Electron Energy	-6515.10976588	Eh
Two Electron Energy	2686.47098875	Eh
Potential Energy	-3550.51600072	Eh
Kinetic Energy	1772.81611574	Eh
Virial Ratio	2.00275481
Dispersion correction	-0.022055807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.26028	21.92484	-0.33544
y	-10.58179	11.34641	0.76462
z	9.48139	-9.05988	0.42151
μ [Debye]			2.37741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69988499	Eh
Final Single Point Energy	-1777.72194079
Nuclear Repulsion	2050.93889215	Eh
Dispersion correction	-0.022055807	Eh

Report data

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