etaconazole_RS_CONF63_gas

Title:	etaconazole_RS_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437829
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_CONF63_gas
Cl	1.154177	0.301022	-2.203273
Cl	4.245886	-3.634185	-0.379737
O	-1.256303	0.187946	-0.551101
O	-1.146789	-0.304213	1.624460
N	-0.902174	2.513405	0.958433
N	-1.561823	2.745356	2.096698
N	-2.427931	3.965611	0.424301
C	-0.392889	0.136062	0.543187
C	-2.443664	-0.543648	-0.268738
C	-2.150645	-1.147503	1.106516
C	0.143485	1.536952	0.869102
C	0.780704	-0.806089	0.271010
C	-3.658753	0.366718	-0.292429
C	-3.889069	1.035434	-1.638421
C	1.507565	-0.802384	-0.918404
C	1.185861	-1.696066	1.260824
C	2.571094	-1.668450	-1.124141
C	2.243942	-2.569725	1.080181
C	-1.437413	3.244025	-0.030858
C	2.928341	-2.553222	-0.122268
C	-2.463465	3.622829	1.730643
H	-2.555512	-1.327049	-1.026465
H	-3.006444	-1.119825	1.781474
H	-1.800321	-2.183768	1.028057
H	0.847672	1.851433	0.099673
H	0.676686	1.507633	1.818444
H	-3.566779	1.118188	0.496916
H	-4.531792	-0.242182	-0.036729
H	-3.036986	1.643987	-1.935297
H	-4.062044	0.297881	-2.424237
H	-4.758325	1.690419	-1.600486
H	0.656519	-1.707645	2.203574
H	3.113438	-1.648050	-2.058613
H	2.530861	-3.253209	1.866625
H	-1.070884	3.216678	-1.045293
H	-3.168920	4.038906	2.432729

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	1.730109
Cl2	C20	1.723571
O3	C9	1.422949
O3	C8	1.394863
O4	C8	1.389733
O4	C10	1.409656
N5	C11	1.433472
N5	N6	1.335884
N5	C19	1.341262
N6	C21	1.310310
N7	C19	1.307280
N7	C21	1.351034
C8	C12	1.529395
C8	C11	1.535060
C9	C10	1.530302
C9	H22	1.095617
C9	C13	1.518476
C10	H24	1.096690
C10	H23	1.090287
C11	H26	1.089226
C11	H25	1.089403
C12	C15	1.393932
C12	C16	1.391382
C13	C14	1.520500
C13	H28	1.094687
C13	H27	1.093724
C14	H31	1.089059
C14	H29	1.088355
C14	H30	1.091518
C15	C17	1.386900
C16	C18	1.383997
C16	H32	1.081256
C17	H33	1.080644
C17	C20	1.383545
C18	H34	1.080725
C18	C20	1.383676
C19	H35	1.078967
C21	H36	1.078755

Total SCF energy

	Value	Units
Total Energy	-1777.70132157	Eh
Nuclear Repulsion	2039.92218735	Eh
Electronic Energy	-3817.62350892	Eh
One Electron Energy	-6493.18351431	Eh
Two Electron Energy	2675.56000539	Eh
Potential Energy	-3550.51542932	Eh
Kinetic Energy	1772.81410775	Eh
Virial Ratio	2.00275675
Dispersion correction	-0.021459917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.56222	29.62730	0.06507
y	8.48224	-9.65615	-1.17391
z	4.80940	-4.81773	-0.00833
μ [Debye]			2.98851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70132157	Eh
Final Single Point Energy	-1777.72278149
Nuclear Repulsion	2039.92218735	Eh
Dispersion correction	-0.021459917	Eh

Report data

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