etaconazole_RS_CONF50_gas

Title:	etaconazole_RS_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437832
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_CONF50_gas
Cl	1.732682	-0.532286	2.298216
Cl	3.960036	-3.549352	-1.484243
O	-1.364315	0.379006	-0.863063
O	-1.007905	-0.087111	1.308227
N	-0.834085	2.710453	0.546778
N	-1.197857	3.005643	1.798289
N	-2.538798	4.041742	0.328290
C	-0.384479	0.328536	0.130856
C	-2.527856	-0.299441	-0.407474
C	-2.399523	-0.153964	1.100802
C	0.194461	1.749076	0.266697
C	0.722491	-0.652515	-0.239504
C	-3.768501	0.327904	-1.004928
C	-3.835377	0.216375	-2.520964
C	1.694631	-1.084307	0.662241
C	0.800030	-1.136130	-1.541380
C	2.689477	-1.974033	0.284641
C	1.783159	-2.024796	-1.940650
C	-1.650670	3.331784	-0.317602
C	2.724458	-2.441914	-1.016740
C	-2.218674	3.807230	1.619708
H	-2.469573	-1.359055	-0.696527
H	-2.898504	0.752144	1.464771
H	-2.799331	-1.011122	1.644264
H	0.692570	2.023469	-0.664444
H	0.928311	1.789433	1.068122
H	-3.826402	1.375913	-0.696995
H	-4.635576	-0.171247	-0.562267
H	-4.763407	0.642407	-2.900357
H	-3.011487	0.746686	-2.997451
H	-3.794053	-0.824337	-2.846409
H	0.065338	-0.813140	-2.265097
H	3.428027	-2.296425	1.004595
H	1.814090	-2.387798	-2.958133
H	-1.555849	3.241876	-1.388293
H	-2.748443	4.247066	2.450115

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	1.727017
Cl2	C20	1.723842
O3	C9	1.421858
O3	C8	1.396603
O4	C8	1.395573
O4	C10	1.408579
N5	N6	1.336318
N5	C11	1.435478
N5	C19	1.341647
N6	C21	1.310153
N7	C21	1.351013
N7	C19	1.307665
C8	C11	1.539986
C8	C12	1.524798
C9	H22	1.099877
C9	C10	1.520700
C9	C13	1.513180
C10	H24	1.090833
C10	H23	1.096580
C11	H25	1.091067
C11	H26	1.087404
C12	C15	1.394505
C12	C16	1.390963
C13	C14	1.521603
C13	H28	1.094038
C13	H27	1.093846
C14	H29	1.089349
C14	H31	1.091194
C14	H30	1.089525
C15	C17	1.387052
C16	H32	1.080676
C16	C18	1.384083
C17	C20	1.383376
C17	H33	1.080614
C18	C20	1.383344
C18	H34	1.080740
C19	H35	1.078635
C21	H36	1.078743

Total SCF energy

	Value	Units
Total Energy	-1777.70189105	Eh
Nuclear Repulsion	2024.65980111	Eh
Electronic Energy	-3802.36169216	Eh
One Electron Energy	-6462.65871812	Eh
Two Electron Energy	2660.29702596	Eh
Potential Energy	-3550.51339888	Eh
Kinetic Energy	1772.81150783	Eh
Virial Ratio	2.00275855
Dispersion correction	-0.020762347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.69026	31.36261	-0.32765
y	11.03454	-11.76277	-0.72822
z	-10.91005	9.98531	-0.92474
μ [Debye]			3.10559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70189105	Eh
Final Single Point Energy	-1777.72265339
Nuclear Repulsion	2024.65980111	Eh
Dispersion correction	-0.020762347	Eh

Report data

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