etaconazole_RR_CONF10_gas

Title:	etaconazole_RR_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209689
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_CONF10_gas
Cl	0.987446	-1.090545	1.810850
Cl	3.448798	3.228748	-0.060324
O	-2.418706	0.264435	-0.810923
O	-1.735472	-1.048481	0.844705
N	-0.015075	-2.478011	-1.014676
N	1.241422	-2.255210	-1.412705
N	1.139857	-4.084597	-0.119625
C	-1.322400	-0.480516	-0.352910
C	-3.181965	0.680291	0.317067
C	-2.511965	-0.063501	1.483121
C	-1.083550	-1.592952	-1.378208
C	-0.098216	0.426782	-0.202917
C	-3.193113	2.187767	0.489457
C	-3.810110	2.932086	-0.684584
C	0.946080	0.226979	0.697423
C	0.011893	1.511341	-1.071149
C	2.031955	1.092184	0.747451
C	1.088254	2.377088	-1.048343
C	-0.055374	-3.570916	-0.237686
C	2.096376	2.161132	-0.124688
C	1.897425	-3.240017	-0.851117
H	-4.207492	0.325297	0.162798
H	-1.886362	0.613404	2.079531
H	-3.220595	-0.553385	2.150124
H	-0.844763	-1.155469	-2.346249
H	-2.004828	-2.168656	-1.479828
H	-3.757679	2.409997	1.400950
H	-2.173591	2.540576	0.668174
H	-3.826546	4.005478	-0.498765
H	-3.248818	2.764732	-1.603193
H	-4.838324	2.613832	-0.864047
H	-0.776297	1.688868	-1.789678
H	2.823753	0.919524	1.462165
H	1.140237	3.207594	-1.737830
H	-0.963526	-3.942205	0.210655
H	2.961420	-3.359878	-0.980797

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	1.725486
Cl2	C20	1.724237
O3	C9	1.424030
O3	C8	1.402360
O4	C10	1.407374
O4	C8	1.388342
N5	C11	1.434268
N5	C19	1.341558
N5	N6	1.336732
N6	C21	1.309796
N7	C21	1.349928
N7	C19	1.306286
C8	C11	1.531600
C8	C12	1.531115
C9	C10	1.536818
C9	C13	1.517342
C9	H22	1.096141
C10	H23	1.097854
C10	H24	1.089512
C11	H26	1.091107
C11	H25	1.088813
C12	C16	1.393635
C12	C15	1.393229
C13	C14	1.520877
C13	H27	1.094961
C13	H28	1.093544
C14	H31	1.091200
C14	H29	1.089481
C14	H30	1.089449
C15	C17	1.389319
C16	C18	1.381518
C16	H32	1.081223
C17	C20	1.381096
C17	H33	1.080542
C18	C20	1.384227
C18	H34	1.080664
C19	H35	1.078705
C21	H36	1.078549

Total SCF energy

	Value	Units
Total Energy	-1777.69811003	Eh
Nuclear Repulsion	2079.56560783	Eh
Electronic Energy	-3857.26371785	Eh
One Electron Energy	-6572.85063313	Eh
Two Electron Energy	2715.58691527	Eh
Potential Energy	-3550.51894938	Eh
Kinetic Energy	1772.82083935	Eh
Virial Ratio	2.00275114
Dispersion correction	-0.021868868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.73193	27.94820	-1.78373
y	6.17316	-5.14072	1.03244
z	-5.23250	5.24919	0.01669
μ [Debye]			5.23875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69811003	Eh
Final Single Point Energy	-1777.71997889
Nuclear Repulsion	2079.56560783	Eh
Dispersion correction	-0.021868868	Eh

Report data

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