etaconazole_RR_CONF98_gas

Title:	etaconazole_RR_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437941
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_CONF98_gas
Cl	1.876239	-0.233507	1.869030
Cl	2.880222	4.574041	-0.189696
O	-1.572540	-0.264840	-1.033199
O	-0.843672	-0.841978	1.008497
N	-0.203267	-2.884162	-0.807043
N	-1.161197	-3.299433	-1.641193
N	-0.859374	-4.788623	0.009949
C	-0.426534	-0.480176	-0.270041
C	-2.743725	-0.612878	-0.311897
C	-2.190677	-1.263664	0.957394
C	0.414707	-1.595045	-0.931810
C	0.416678	0.785804	-0.210607
C	-3.632607	0.598518	-0.069449
C	-3.014986	1.713762	0.762228
C	1.449177	0.974134	0.706167
C	0.194257	1.799087	-1.137922
C	2.205895	2.136635	0.719780
C	0.939921	2.964572	-1.147666
C	-0.041408	-3.781592	0.176779
C	1.941857	3.128242	-0.207530
C	-1.521959	-4.445127	-1.115272
H	-3.295162	-1.345921	-0.907047
H	-2.691907	-0.921259	1.864863
H	-2.269428	-2.354575	0.923260
H	1.399560	-1.648998	-0.469431
H	0.550409	-1.367835	-1.988516
H	-3.950226	0.994634	-1.037426
H	-4.544874	0.236360	0.414954
H	-2.706282	1.375728	1.751996
H	-2.141219	2.146460	0.278200
H	-3.735498	2.518065	0.908482
H	-0.591479	1.676756	-1.869568
H	2.993672	2.261574	1.448819
H	0.740121	3.736009	-1.877688
H	0.671014	-3.653565	0.977165
H	-2.284761	-5.061498	-1.564779

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	1.730037
Cl2	C20	1.723712
O3	C9	1.418831
O3	C8	1.393596
O4	C10	1.412393
O4	C8	1.392682
N5	C11	1.435020
N5	C19	1.341449
N5	N6	1.336370
N6	C21	1.311242
N7	C21	1.350234
N7	C19	1.308057
C8	C12	1.522250
C8	C11	1.545496
C9	C13	1.521963
C9	H22	1.093452
C9	C10	1.529864
C10	H23	1.091775
C10	H24	1.094282
C11	H26	1.089342
C11	H25	1.089330
C12	C16	1.391448
C12	C15	1.393556
C13	H28	1.094548
C13	H27	1.093055
C13	C14	1.522140
C14	H29	1.090507
C14	H31	1.089693
C14	H30	1.088568
C15	C17	1.387161
C16	H32	1.080579
C16	C18	1.383642
C17	H33	1.080602
C17	C20	1.383078
C18	C20	1.383662
C18	H34	1.080725
C19	H35	1.079145
C21	H36	1.078813

Total SCF energy

	Value	Units
Total Energy	-1777.69910950	Eh
Nuclear Repulsion	2046.24705478	Eh
Electronic Energy	-3823.94616428	Eh
One Electron Energy	-6505.74429118	Eh
Two Electron Energy	2681.79812690	Eh
Potential Energy	-3550.50740010	Eh
Kinetic Energy	1772.80829060	Eh
Virial Ratio	2.00275880
Dispersion correction	-0.021705125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.09775	26.71681	-0.38094
y	-7.36857	8.14245	0.77388
z	-3.30364	3.24033	-0.06331
μ [Debye]			2.19835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.6991095	Eh
Final Single Point Energy	-1777.72081463
Nuclear Repulsion	2046.24705478	Eh
Dispersion correction	-0.021705125	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License