etaconazole_RS_CONF100_gas

Title:	etaconazole_RS_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209494
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_RS_CONF100_gas
Cl	1.493977	-0.676185	2.395353
Cl	4.152173	-3.427051	-1.309320
O	-1.291681	0.354288	-1.006768
O	-1.150727	-0.137406	1.164417
N	-0.928281	2.663474	0.539612
N	-1.462766	2.887809	1.742988
N	-2.539293	4.075426	0.172596
C	-0.408396	0.298968	0.078970
C	-2.451656	-0.422402	-0.713128
C	-2.106787	-1.031728	0.648443
C	0.126372	1.711517	0.344263
C	0.751039	-0.648645	-0.237511
C	-3.692655	0.451974	-0.699478
C	-3.973956	1.127686	-2.032279
C	1.633300	-1.124097	0.732546
C	0.972184	-1.052796	-1.550734
C	2.677551	-1.978259	0.408455
C	2.007518	-1.902607	-1.898471
C	-1.587544	3.375857	-0.386509
C	2.855722	-2.364642	-0.907776
C	-2.422073	3.738653	1.476191
H	-2.554649	-1.199310	-1.479335
H	-2.953467	-1.068085	1.333861
H	-1.694736	-2.043235	0.547301
H	0.728093	2.023421	-0.510427
H	0.765791	1.717770	1.224461
H	-3.603635	1.198287	0.094983
H	-4.541589	-0.184193	-0.430402
H	-3.149236	1.767820	-2.340735
H	-4.140362	0.393980	-2.823251
H	-4.862985	1.753445	-1.968610
H	0.310515	-0.694107	-2.326160
H	3.343439	-2.335740	1.180832
H	2.149839	-2.201531	-2.927262
H	-1.334313	3.355842	-1.434935
H	-3.055990	4.141462	2.250409

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	1.727705
Cl2	C20	1.723582
O3	C9	1.426539
O3	C8	1.400743
O4	C10	1.407157
O4	C8	1.385523
N5	C11	1.434112
N5	C19	1.341573
N5	N6	1.335707
N6	C21	1.309727
N7	C21	1.351487
N7	C19	1.306836
C8	C11	1.533510
C8	C12	1.530497
C9	C10	1.531042
C9	C13	1.518156
C9	H22	1.096023
C10	H24	1.096887
C10	H23	1.089948
C11	H25	1.090801
C11	H26	1.087954
C12	C15	1.394794
C12	C16	1.391689
C13	C14	1.520551
C13	H28	1.094440
C13	H27	1.093653
C14	H30	1.091628
C14	H31	1.089037
C14	H29	1.088614
C15	C17	1.387475
C16	C18	1.383841
C16	H32	1.080624
C17	C20	1.383293
C17	H33	1.080632
C18	C20	1.383620
C18	H34	1.080751
C19	H35	1.078760
C21	H36	1.078666

Total SCF energy

	Value	Units
Total Energy	-1777.70087342	Eh
Nuclear Repulsion	2031.93428886	Eh
Electronic Energy	-3809.63516229	Eh
One Electron Energy	-6477.25344085	Eh
Two Electron Energy	2667.61827857	Eh
Potential Energy	-3550.51696802	Eh
Kinetic Energy	1772.81609460	Eh
Virial Ratio	2.00275538
Dispersion correction	-0.021231379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.70582	30.68930	-0.01652
y	11.72149	-12.70561	-0.98411
z	-10.76475	9.85846	-0.90629
μ [Debye]			3.40080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70087342	Eh
Final Single Point Energy	-1777.7221048
Nuclear Repulsion	2031.93428886	Eh
Dispersion correction	-0.021231379	Eh

Report data

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