etaconazole_RR_CONF47_gas

Title:	etaconazole_RR_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209663
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF47_gas
Cl	2.030169	-0.400244	1.931422
Cl	3.165848	4.462505	0.083891
O	-1.434398	-0.184749	-0.949786
O	-0.758008	-0.888581	1.073462
N	-0.361830	-2.816249	-0.925946
N	-1.090650	-3.083406	-2.014330
N	-1.501484	-4.592827	-0.405668
C	-0.305447	-0.479861	-0.182819
C	-2.611223	-0.416774	-0.190829
C	-2.072665	-0.406688	1.232052
C	0.458301	-1.641486	-0.837362
C	0.584854	0.755486	-0.087575
C	-3.653055	0.641121	-0.488048
C	-4.942986	0.393613	0.282702
C	1.635688	0.867812	0.821925
C	0.375002	1.825947	-0.951801
C	2.429271	2.003788	0.880836
C	1.156704	2.966989	-0.915842
C	-0.626601	-3.722891	0.027856
C	2.181394	3.049564	0.010055
C	-1.754277	-4.155719	-1.658720
H	-3.013291	-1.407801	-0.441272
H	-2.077881	0.607446	1.654480
H	-2.606660	-1.071344	1.909901
H	1.358228	-1.875081	-0.269232
H	0.757395	-1.358517	-1.845353
H	-3.248198	1.627076	-0.242917
H	-3.860498	0.643150	-1.560204
H	-4.794289	0.455164	1.361891
H	-5.700693	1.130350	0.020382
H	-5.355198	-0.591860	0.062454
H	-0.426529	1.766738	-1.673446
H	3.231625	2.067281	1.601722
H	0.967369	3.782197	-1.599510
H	-0.160157	-3.708078	1.000389
H	-2.439118	-4.648604	-2.330684

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	1.730481
Cl2	C20	1.723660
O3	C9	1.419425
O3	C8	1.396374
O4	C10	1.409147
O4	C8	1.396462
N5	C11	1.435455
N5	C19	1.342327
N5	N6	1.336836
N6	C21	1.310234
N7	C21	1.350965
N7	C19	1.307728
C8	C11	1.536590
C8	C12	1.525710
C9	C10	1.521426
C9	C13	1.514231
C9	H22	1.098415
C10	H23	1.098608
C10	H24	1.089219
C11	H25	1.089590
C11	H26	1.088841
C12	C15	1.394295
C12	C16	1.391694
C13	C14	1.522904
C13	H27	1.093666
C13	H28	1.092042
C14	H29	1.091122
C14	H31	1.090681
C14	H30	1.088905
C15	C17	1.386970
C16	C18	1.383592
C16	H32	1.080152
C17	C20	1.383239
C17	H33	1.080500
C18	C20	1.383508
C18	H34	1.080654
C19	H35	1.078707
C21	H36	1.078647

Total SCF energy

	Value	Units
Total Energy	-1777.70245968	Eh
Nuclear Repulsion	2015.52087173	Eh
Electronic Energy	-3793.22333140	Eh
One Electron Energy	-6444.28161417	Eh
Two Electron Energy	2651.05828276	Eh
Potential Energy	-3550.51603062	Eh
Kinetic Energy	1772.81357094	Eh
Virial Ratio	2.00275770
Dispersion correction	-0.020114512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.50210	32.10039	-0.40171
y	-7.86002	8.92171	1.06169
z	-4.90938	5.15384	0.24446
μ [Debye]			2.95147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70245968	Eh
Final Single Point Energy	-1777.72257419
Nuclear Repulsion	2015.52087173	Eh
Dispersion correction	-0.020114512	Eh

Report data

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