etaconazole_RS_CONF35_gas

Title:	etaconazole_RS_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437840
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_CONF35_gas
Cl	1.602054	-0.418348	2.205456
Cl	4.060700	-3.561114	-1.324082
O	-1.295474	0.371493	-1.164791
O	-1.064613	0.001057	1.040801
N	-0.785598	2.711954	0.472571
N	-1.606999	3.362746	-0.357070
N	-2.152424	3.785496	1.778314
C	-0.374307	0.363049	-0.121642
C	-2.483869	-0.282565	-0.752465
C	-2.445836	-0.074220	0.754369
C	0.203854	1.785422	0.001061
C	0.748970	-0.632595	-0.385618
C	-3.675925	0.331082	-1.455562
C	-4.986625	-0.310665	-1.020717
C	1.663057	-1.031583	0.588275
C	0.909255	-1.158957	-1.662937
C	2.680765	-1.930190	0.306823
C	1.916805	-2.057449	-1.968724
C	-1.131042	2.969251	1.743514
C	2.798020	-2.441153	-0.973768
C	-2.403743	3.997132	0.468138
H	-2.421541	-1.355876	-0.987496
H	-2.963303	0.848577	1.046693
H	-2.875615	-0.904523	1.315837
H	0.564273	2.120389	-0.970805
H	1.044017	1.794546	0.694556
H	-3.550138	0.216173	-2.534570
H	-3.685983	1.405285	-1.255172
H	-5.825745	0.113890	-1.570131
H	-4.988997	-1.386913	-1.202365
H	-5.187339	-0.154343	0.040727
H	0.223092	-0.858304	-2.441835
H	3.372621	-2.226439	1.082278
H	2.013425	-2.452176	-2.970146
H	-0.614245	2.544197	2.590060
H	-3.192778	4.641753	0.113209

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	1.730622
Cl2	C20	1.723773
O3	C9	1.417775
O3	C8	1.391682
O4	C8	1.399584
O4	C10	1.412617
N5	C11	1.435200
N5	C19	1.341950
N5	N6	1.336613
N6	C21	1.310807
N7	C21	1.350745
N7	C19	1.307933
C8	C11	1.540283
C8	C12	1.524054
C9	C13	1.513904
C9	H22	1.100509
C9	C10	1.521645
C10	H24	1.090578
C10	H23	1.097625
C11	H25	1.089325
C11	H26	1.089446
C12	C15	1.393992
C12	C16	1.390788
C13	H28	1.092781
C13	C14	1.522782
C13	H27	1.092376
C14	H29	1.089140
C14	H30	1.091472
C14	H31	1.091506
C15	C17	1.386521
C16	H32	1.080691
C16	C18	1.384179
C17	C20	1.383743
C17	H33	1.080629
C18	C20	1.383368
C18	H34	1.080736
C19	H35	1.079069
C21	H36	1.078929

Total SCF energy

	Value	Units
Total Energy	-1777.70224620	Eh
Nuclear Repulsion	2019.75854797	Eh
Electronic Energy	-3797.46079417	Eh
One Electron Energy	-6452.77870656	Eh
Two Electron Energy	2655.31791239	Eh
Potential Energy	-3550.50467213	Eh
Kinetic Energy	1772.80242594	Eh
Virial Ratio	2.00276388
Dispersion correction	-0.020487533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.73311	33.54458	-0.18853
y	9.41998	-10.27278	-0.85281
z	-7.60952	7.05639	-0.55314
μ [Debye]			2.62776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7022462	Eh
Final Single Point Energy	-1777.72273373
Nuclear Repulsion	2019.75854797	Eh
Dispersion correction	-0.020487533	Eh

Report data

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