etaconazole_RS_CONF96_gas

Title:	etaconazole_RS_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437820
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_RS_CONF96_gas
Cl	0.841472	-1.291729	2.592289
Cl	4.048369	-1.655077	-1.643898
O	-2.195154	0.215740	-0.375440
O	-1.864871	-0.916122	1.511095
N	-0.357762	2.315855	0.736110
N	-0.873541	3.020880	-0.274190
N	1.304828	3.494094	-0.019504
C	-1.285876	0.026228	0.656370
C	-2.809151	-1.038476	-0.618878
C	-2.777298	-1.695095	0.767595
C	-1.130262	1.334333	1.443194
C	0.062906	-0.443269	0.109503
C	-4.192427	-0.830455	-1.196139
C	-4.179324	-0.136588	-2.549985
C	1.050768	-1.035078	0.892783
C	0.370028	-0.204914	-1.227433
C	2.274018	-1.414356	0.359544
C	1.583916	-0.568177	-1.781576
C	0.946511	2.603924	0.867454
C	2.529371	-1.183295	-0.979979
C	0.156502	3.713847	-0.693836
H	-2.201524	-1.621097	-1.326638
H	-3.754441	-1.663681	1.258545
H	-2.451175	-2.736848	0.718679
H	-0.630085	1.121390	2.387429
H	-2.117408	1.741900	1.660878
H	-4.792700	-0.259273	-0.482440
H	-4.668314	-1.811407	-1.287278
H	-3.598975	-0.702700	-3.279960
H	-5.189929	-0.035306	-2.943440
H	-3.748386	0.861240	-2.480896
H	-0.360612	0.291291	-1.850865
H	3.019554	-1.878722	0.988989
H	1.792839	-0.366930	-2.822512
H	1.577821	2.147698	1.614936
H	0.075031	4.411676	-1.512225

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	1.731472
Cl2	C20	1.723578
O3	C8	1.388284
O3	C9	1.417502
O4	C10	1.411423
O4	C8	1.397789
N5	C19	1.342149
N5	N6	1.335588
N5	C11	1.435308
N6	C21	1.310456
N7	C19	1.306709
N7	C21	1.349692
C8	C11	1.534421
C8	C12	1.529282
C9	C10	1.534428
C9	H22	1.099810
C9	C13	1.513260
C10	H24	1.092702
C10	H23	1.093996
C11	H25	1.089542
C11	H26	1.089933
C12	C15	1.392708
C12	C16	1.392313
C13	H27	1.093592
C13	H28	1.094094
C13	C14	1.521355
C14	H31	1.089101
C14	H30	1.089214
C14	H29	1.090941
C15	C17	1.387277
C16	H32	1.081074
C16	C18	1.382953
C17	H33	1.080584
C17	C20	1.383082
C18	H34	1.080600
C18	C20	1.383768
C19	H35	1.079548
C21	H36	1.078593

Total SCF energy

	Value	Units
Total Energy	-1777.69983099	Eh
Nuclear Repulsion	2057.50695701	Eh
Electronic Energy	-3835.20678800	Eh
One Electron Energy	-6528.43564770	Eh
Two Electron Energy	2693.22885970	Eh
Potential Energy	-3550.52075113	Eh
Kinetic Energy	1772.82092014	Eh
Virial Ratio	2.00275206
Dispersion correction	-0.021053124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.76489	30.66572	-1.09917
y	3.62667	-4.69443	-1.06777
z	-10.07028	10.04213	-0.02815
μ [Debye]			3.89574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69983099	Eh
Final Single Point Energy	-1777.72088411
Nuclear Repulsion	2057.50695701	Eh
Dispersion correction	-0.021053124	Eh

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