etaconazole_RS_CONF20_gas

Title:	etaconazole_RS_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437845
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_CONF20_gas
Cl	0.881113	0.154839	-2.318175
Cl	4.017672	-3.762473	-0.538835
O	-1.310229	0.296568	-0.358576
O	-0.885289	0.001311	1.827936
N	-0.727035	2.715107	0.858114
N	-1.127276	3.088079	2.077970
N	-2.422928	4.028214	0.505600
C	-0.298618	0.313503	0.596875
C	-2.424663	-0.407311	0.165018
C	-2.278320	-0.148641	1.656719
C	0.298452	1.730139	0.663585
C	0.791919	-0.704674	0.281735
C	-3.701959	0.114359	-0.456169
C	-3.768318	-0.099137	-1.961448
C	1.358576	-0.840751	-0.984925
C	1.274930	-1.536102	1.287663
C	2.347366	-1.778427	-1.243098
C	2.264662	-2.474965	1.055708
C	-1.517694	3.278617	-0.067672
C	2.792447	-2.593389	-0.217836
C	-2.140461	3.877184	1.818034
H	-2.316996	-1.480943	-0.049774
H	-2.806126	0.761007	1.965124
H	-2.629145	-0.980365	2.269609
H	0.838397	1.960201	-0.254190
H	1.000032	1.790894	1.493809
H	-3.808364	1.176458	-0.217685
H	-4.540364	-0.396976	0.025936
H	-3.702419	-1.157729	-2.217388
H	-4.706793	0.279536	-2.364860
H	-2.955580	0.415160	-2.472719
H	0.860615	-1.450520	2.281705
H	2.762204	-1.869128	-2.236780
H	2.617247	-3.108557	1.857065
H	-1.392128	3.115740	-1.126528
H	-2.693030	4.369546	2.602917

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	1.731105
Cl2	C20	1.723651
O3	C9	1.418295
O3	C8	1.391593
O4	C8	1.398985
O4	C10	1.411501
N5	N6	1.336918
N5	C11	1.435140
N5	C19	1.341553
N6	C21	1.310266
N7	C21	1.350955
N7	C19	1.307664
C8	C11	1.538766
C8	C12	1.524883
C9	H22	1.100188
C9	C10	1.521019
C9	C13	1.513109
C10	H24	1.091090
C10	H23	1.095971
C11	H26	1.088659
C11	H25	1.089394
C12	C15	1.394290
C12	C16	1.391569
C13	C14	1.521791
C13	H28	1.093989
C13	H27	1.093733
C14	H29	1.091084
C14	H30	1.089436
C14	H31	1.089239
C15	C17	1.386937
C16	C18	1.383776
C16	H32	1.080324
C17	C20	1.383265
C17	H33	1.080611
C18	H34	1.080707
C18	C20	1.383653
C19	H35	1.078643
C21	H36	1.078793

Total SCF energy

	Value	Units
Total Energy	-1777.70286970	Eh
Nuclear Repulsion	2034.61713185	Eh
Electronic Energy	-3812.32000155	Eh
One Electron Energy	-6482.54161306	Eh
Two Electron Energy	2670.22161151	Eh
Potential Energy	-3550.51728458	Eh
Kinetic Energy	1772.81441488	Eh
Virial Ratio	2.00275745
Dispersion correction	-0.020970206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.47496	28.36268	-0.11229
y	8.01667	-9.00825	-0.99159
z	5.22553	-5.23878	-0.01325
μ [Debye]			2.53674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7028697	Eh
Final Single Point Energy	-1777.72383991
Nuclear Repulsion	2034.61713185	Eh
Dispersion correction	-0.020970206	Eh

Report data

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