etaconazole_RR_CONF3_gas

Title:	etaconazole_RR_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209673
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_CONF3_gas
Cl	-0.513629	1.083039	-2.393956
Cl	3.639939	2.710590	0.512217
O	-2.449701	-0.033416	-0.406678
O	-1.653122	-1.196941	1.336385
N	0.116644	-2.617476	-0.483235
N	1.282804	-2.386277	-1.094761
N	1.563452	-3.815816	0.609264
C	-1.325902	-0.707138	0.060587
C	-3.196558	0.422792	0.707985
C	-2.883612	-0.644541	1.757682
C	-1.070585	-1.904869	-0.867152
C	-0.089773	0.183485	0.155188
C	-2.837472	1.836784	1.143487
C	-3.037444	2.872639	0.048718
C	0.337762	0.998977	-0.889902
C	0.696229	0.156348	1.302482
C	1.475896	1.782645	-0.784066
C	1.842505	0.920791	1.429029
C	0.305076	-3.466778	0.538710
C	2.221264	1.739090	0.380233
C	2.118804	-3.125953	-0.410129
H	-4.248975	0.397178	0.410885
H	-2.777262	-0.227247	2.762088
H	-3.651256	-1.423732	1.789953
H	-0.941222	-1.577330	-1.895764
H	-1.933077	-2.572224	-0.825911
H	-3.472251	2.080951	2.001229
H	-1.807964	1.870683	1.510292
H	-2.798263	3.870825	0.413784
H	-2.402143	2.673930	-0.812433
H	-4.071880	2.889303	-0.299177
H	0.407171	-0.484451	2.122631
H	1.779650	2.411780	-1.608296
H	2.433908	0.875055	2.332334
H	-0.490689	-3.797805	1.187032
H	3.167851	-3.173751	-0.656152

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	1.730350
Cl2	C20	1.724491
O3	C9	1.417178
O3	C8	1.391101
O4	C10	1.413061
O4	C8	1.405219
N5	C11	1.436911
N5	C19	1.342085
N5	N6	1.336917
N6	C21	1.309480
N7	C21	1.350366
N7	C19	1.307790
C8	C11	1.536374
C8	C12	1.526491
C9	C10	1.529379
C9	C13	1.522491
C9	H22	1.093849
C10	H24	1.094284
C10	H23	1.092829
C11	H26	1.091309
C11	H25	1.087225
C12	C15	1.392848
C12	C16	1.390978
C13	C14	1.520363
C13	H27	1.094661
C13	H28	1.093427
C14	H31	1.091497
C14	H29	1.089429
C14	H30	1.088427
C15	C17	1.385888
C16	C18	1.383595
C16	H32	1.080195
C17	C20	1.383135
C17	H33	1.080478
C18	C20	1.383129
C18	H34	1.080652
C19	H35	1.078491
C21	H36	1.078569

Total SCF energy

	Value	Units
Total Energy	-1777.69963210	Eh
Nuclear Repulsion	2084.61060557	Eh
Electronic Energy	-3862.31023767	Eh
One Electron Energy	-6582.85993949	Eh
Two Electron Energy	2720.54970182	Eh
Potential Energy	-3550.50982488	Eh
Kinetic Energy	1772.81019278	Eh
Virial Ratio	2.00275802
Dispersion correction	-0.022412691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.77240	22.05113	-1.72127
y	-1.85648	2.33884	0.48236
z	10.51437	-9.79803	0.71634
μ [Debye]			4.89492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.6996321	Eh
Final Single Point Energy	-1777.72204479
Nuclear Repulsion	2084.61060557	Eh
Dispersion correction	-0.022412691	Eh

Report data

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