etaconazole_RS_CONF68_gas

Title:	etaconazole_RS_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437828
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_CONF68_gas
Cl	0.818696	-0.110431	-2.439803
Cl	4.150245	-3.682360	-0.317605
O	-1.329648	0.194299	-0.467643
O	-0.915067	0.107018	1.717798
N	-0.770099	2.726187	0.663259
N	-1.025014	3.218593	1.879198
N	-2.485609	4.029728	0.382422
C	-0.317325	0.315740	0.480866
C	-2.386754	-0.593630	0.061205
C	-1.966318	-0.811474	1.522952
C	0.249257	1.739742	0.452493
C	0.805542	-0.692802	0.234894
C	-3.709453	0.132215	-0.100217
C	-4.073148	0.408646	-1.550874
C	1.354549	-0.943958	-1.021463
C	1.350821	-1.379470	1.315727
C	2.380154	-1.861293	-1.197040
C	2.374112	-2.298970	1.166619
C	-1.656127	3.216130	-0.217072
C	2.879661	-2.538578	-0.099003
C	-2.056008	3.995938	1.663099
H	-2.423738	-1.548357	-0.477071
H	-2.760582	-0.579397	2.233827
H	-1.634367	-1.841223	1.697437
H	0.737127	1.921062	-0.504984
H	0.995977	1.851968	1.236738
H	-3.680681	1.066666	0.468234
H	-4.486864	-0.486565	0.358252
H	-3.330532	1.039107	-2.038240
H	-4.149870	-0.515989	-2.125692
H	-5.032737	0.920011	-1.618539
H	0.962669	-1.188199	2.306651
H	2.783693	-2.040389	-2.183416
H	2.772755	-2.819783	2.025647
H	-1.650791	2.957263	-1.264141
H	-2.513132	4.566906	2.456186

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	1.730201
Cl2	C20	1.723487
O3	C9	1.420558
O3	C8	1.392557
O4	C8	1.389554
O4	C10	1.409511
N5	N6	1.336396
N5	C11	1.434079
N5	C19	1.341668
N6	C21	1.309165
N7	C21	1.351234
N7	C19	1.307431
C8	C12	1.529212
C8	C11	1.532841
C9	C10	1.536531
C9	H22	1.096637
C9	C13	1.517380
C10	H24	1.095910
C10	H23	1.090898
C11	H25	1.089796
C11	H26	1.088681
C12	C15	1.393887
C12	C16	1.391777
C13	C14	1.520886
C13	H28	1.094281
C13	H27	1.094149
C14	H29	1.089259
C14	H31	1.089442
C14	H30	1.091445
C15	C17	1.387154
C16	C18	1.383777
C16	H32	1.081285
C17	C20	1.383440
C17	H33	1.080674
C18	H34	1.080783
C18	C20	1.383760
C19	H35	1.078607
C21	H36	1.078867

Total SCF energy

	Value	Units
Total Energy	-1777.70147077	Eh
Nuclear Repulsion	2032.54526066	Eh
Electronic Energy	-3810.24673144	Eh
One Electron Energy	-6478.35995850	Eh
Two Electron Energy	2668.11322706	Eh
Potential Energy	-3550.51620508	Eh
Kinetic Energy	1772.81473431	Eh
Virial Ratio	2.00275648
Dispersion correction	-0.020921385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.66849	28.68987	0.02138
y	8.33113	-9.58839	-1.25727
z	6.20403	-6.17244	0.03158
μ [Debye]			3.19719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70147077	Eh
Final Single Point Energy	-1777.72239216
Nuclear Repulsion	2032.54526066	Eh
Dispersion correction	-0.020921385	Eh

Report data

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