etaconazole_RR_CONF24_gas

Title:	etaconazole_RR_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437970
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_RR_CONF24_gas
Cl	-0.473767	0.945720	-2.424872
Cl	3.655453	2.679631	0.455723
O	-2.459181	0.004489	-0.409770
O	-1.710539	-1.042773	1.432704
N	0.111409	-2.571983	-0.470947
N	0.301219	-3.318426	0.619835
N	2.216056	-3.110319	-0.530601
C	-1.363874	-0.675622	0.127368
C	-3.288062	0.439202	0.655526
C	-3.044019	-0.656933	1.684406
C	-1.143140	-1.930024	-0.740749
C	-0.104429	0.185714	0.180017
C	-2.940379	1.837668	1.146681
C	-3.005767	2.891541	0.052181
C	0.347961	0.941333	-0.898470
C	0.672978	0.199478	1.334724
C	1.496923	1.713743	-0.820376
C	1.828270	0.953515	1.434481
C	1.267874	-2.450190	-1.140666
C	2.228565	1.718312	0.353203
C	1.573422	-3.622275	0.540052
H	-4.315964	0.427829	0.281906
H	-3.125366	-0.310993	2.716428
H	-3.729235	-1.501307	1.548269
H	-1.163230	-1.653348	-1.793490
H	-1.952093	-2.638108	-0.560977
H	-3.647189	2.089494	1.943395
H	-1.949202	1.839304	1.609143
H	-4.001139	2.942870	-0.392520
H	-2.773714	3.878238	0.451490
H	-2.297374	2.683535	-0.747931
H	0.366620	-0.399854	2.179255
H	1.816568	2.299192	-1.670483
H	2.411094	0.942150	2.344426
H	1.361789	-1.881529	-2.053292
H	2.056631	-4.241649	1.278817

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	1.733540
Cl2	C20	1.723559
O3	C8	1.396698
O3	C9	1.418053
O4	C8	1.399599
O4	C10	1.410814
N5	C19	1.341927
N5	N6	1.335294
N5	C11	1.434851
N6	C21	1.310416
N7	C21	1.349583
N7	C19	1.306522
C8	C11	1.541387
C8	C12	1.526720
C9	H22	1.093757
C9	C13	1.522440
C9	C10	1.523044
C10	H23	1.091495
C10	H24	1.095911
C11	H25	1.088677
C11	H26	1.090003
C12	C15	1.392390
C12	C16	1.392085
C13	H28	1.093758
C13	H27	1.094418
C13	C14	1.520807
C14	H30	1.089434
C14	H29	1.091402
C14	H31	1.088699
C15	C17	1.386661
C16	C18	1.383193
C16	H32	1.079948
C17	H33	1.080558
C17	C20	1.382971
C18	H34	1.080654
C18	C20	1.383587
C19	H35	1.079389
C21	H36	1.078373

Total SCF energy

	Value	Units
Total Energy	-1777.69841380	Eh
Nuclear Repulsion	2085.26518452	Eh
Electronic Energy	-3862.96359832	Eh
One Electron Energy	-6584.02594603	Eh
Two Electron Energy	2721.06234771	Eh
Potential Energy	-3550.51671959	Eh
Kinetic Energy	1772.81830579	Eh
Virial Ratio	2.00275274
Dispersion correction	-0.022483345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.82735	22.29783	-1.52952
y	-1.04252	1.73321	0.69070
z	9.51167	-9.17436	0.33731
μ [Debye]			4.35106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.6984138	Eh
Final Single Point Energy	-1777.72089715
Nuclear Repulsion	2085.26518452	Eh
Dispersion correction	-0.022483345	Eh

Report data

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