etaconazole_RR_CONF25_gas

Title:	etaconazole_RR_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209677
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_CONF25_gas
Cl	-0.449450	1.099047	-2.379690
Cl	3.714709	2.620716	0.569269
O	-2.427718	0.013384	-0.444817
O	-1.683672	-1.103253	1.359190
N	0.134592	-2.578463	-0.519976
N	0.210919	-3.425894	0.510026
N	2.225641	-3.167543	-0.443406
C	-1.330054	-0.675465	0.075319
C	-3.290100	0.367998	0.624056
C	-3.032364	-0.770120	1.602900
C	-1.081733	-1.887626	-0.842808
C	-0.078211	0.191987	0.177825
C	-2.994509	1.749590	1.189951
C	-3.076953	2.854731	0.148703
C	0.378180	1.000585	-0.859941
C	0.699895	0.141242	1.331266
C	1.536551	1.754784	-0.744604
C	1.864115	0.875349	1.467046
C	1.349109	-2.429128	-1.071596
C	2.272573	1.688184	0.424356
C	1.479391	-3.754514	0.516450
H	-4.310160	0.344356	0.229797
H	-3.141847	-0.477412	2.648789
H	-3.689446	-1.626791	1.413346
H	-1.024177	-1.556602	-1.879098
H	-1.917027	-2.583217	-0.756578
H	-3.720943	1.938997	1.986483
H	-2.010751	1.757400	1.668086
H	-4.066550	2.896846	-0.309862
H	-2.884266	3.826755	0.601255
H	-2.349639	2.709897	-0.648228
H	0.389500	-0.497092	2.145250
H	1.860038	2.381162	-1.563539
H	2.448502	0.809428	2.373565
H	1.535959	-1.784346	-1.917212
H	1.881033	-4.451955	1.234676

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	1.733293
Cl2	C20	1.723477
O3	C9	1.418430
O3	C8	1.396396
O4	C10	1.410440
O4	C8	1.398704
N5	C11	1.435591
N5	C19	1.342251
N5	N6	1.335990
N6	C21	1.310364
N7	C21	1.350092
N7	C19	1.306977
C8	C11	1.540764
C8	C12	1.526464
C9	C10	1.523114
C9	C13	1.521975
C9	H22	1.093856
C10	H24	1.096163
C10	H23	1.091581
C11	H26	1.090412
C11	H25	1.089397
C12	C15	1.392509
C12	C16	1.392282
C13	C14	1.520635
C13	H27	1.094552
C13	H28	1.093825
C14	H29	1.091493
C14	H30	1.089386
C14	H31	1.088605
C15	C17	1.387062
C16	C18	1.383025
C16	H32	1.079993
C17	C20	1.382979
C17	H33	1.080578
C18	C20	1.383742
C18	H34	1.080569
C19	H35	1.079687
C21	H36	1.078698

Total SCF energy

	Value	Units
Total Energy	-1777.69848117	Eh
Nuclear Repulsion	2080.84139639	Eh
Electronic Energy	-3858.53987756	Eh
One Electron Energy	-6575.15767436	Eh
Two Electron Energy	2716.61779680	Eh
Potential Energy	-3550.50809115	Eh
Kinetic Energy	1772.80960998	Eh
Virial Ratio	2.00275770
Dispersion correction	-0.022344609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.16995	22.67247	-1.49748
y	-1.70401	2.40127	0.69725
z	9.22476	-8.90597	0.31879
μ [Debye]			4.27615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69848117	Eh
Final Single Point Energy	-1777.72082578
Nuclear Repulsion	2080.84139639	Eh
Dispersion correction	-0.022344609	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License