etaconazole_RS_CONF78_gas

Title:	etaconazole_RS_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209454
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_CONF78_gas
Cl	1.510541	-0.562357	2.329152
Cl	4.124220	-3.492667	-1.268451
O	-1.315391	0.321518	-1.074877
O	-1.115697	-0.080673	1.121296
N	-0.892045	2.663868	0.505543
N	-1.459466	3.463716	-0.402072
N	-2.429347	3.740715	1.600773
C	-0.407993	0.310736	-0.024336
C	-2.354299	-0.591368	-0.762679
C	-2.424115	-0.470003	0.754635
C	0.141703	1.733158	0.151959
C	0.742232	-0.656561	-0.296239
C	-3.616793	-0.241818	-1.528951
C	-4.074493	1.204738	-1.402825
C	1.628111	-1.094074	0.687241
C	0.958688	-1.108462	-1.594255
C	2.666873	-1.965232	0.394698
C	1.987858	-1.977807	-1.911057
C	-1.486370	2.839026	1.695892
C	2.836108	-2.406505	-0.905578
C	-2.371712	4.091007	0.298198
H	-2.044033	-1.611577	-1.032434
H	-3.146784	0.285124	1.080602
H	-2.672967	-1.417981	1.235260
H	0.595672	2.071164	-0.778030
H	0.910753	1.738016	0.923727
H	-4.402881	-0.921854	-1.187445
H	-3.457782	-0.481871	-2.582935
H	-3.320610	1.896444	-1.772008
H	-4.984530	1.358977	-1.981731
H	-4.297682	1.484997	-0.373078
H	0.300122	-0.770285	-2.382133
H	3.335967	-2.292731	1.177611
H	2.127156	-2.315187	-2.928335
H	-1.195776	2.301428	2.584720
H	-3.018143	4.832324	-0.144813

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	1.729861
Cl2	C20	1.723559
O3	C9	1.417801
O3	C8	1.388209
O4	C10	1.413498
O4	C8	1.402326
N5	C11	1.435227
N5	C19	1.341951
N5	N6	1.336222
N6	C21	1.309987
N7	C21	1.350084
N7	C19	1.308165
C8	C11	1.535099
C8	C12	1.527289
C9	C10	1.523760
C9	C13	1.517646
C9	H22	1.099936
C10	H23	1.094862
C10	H24	1.091600
C11	H26	1.089535
C11	H25	1.088676
C12	C15	1.394070
C12	C16	1.391371
C13	C14	1.522472
C13	H27	1.094079
C13	H28	1.092608
C14	H31	1.090292
C14	H30	1.089536
C14	H29	1.087701
C15	C17	1.386912
C16	C18	1.383949
C16	H32	1.081122
C17	C20	1.383503
C17	H33	1.080692
C18	C20	1.383582
C18	H34	1.080779
C19	H35	1.078643
C21	H36	1.078741

Total SCF energy

	Value	Units
Total Energy	-1777.70152410	Eh
Nuclear Repulsion	2031.21498811	Eh
Electronic Energy	-3808.91651221	Eh
One Electron Energy	-6475.71319237	Eh
Two Electron Energy	2666.79668017	Eh
Potential Energy	-3550.51139386	Eh
Kinetic Energy	1772.80986977	Eh
Virial Ratio	2.00275927
Dispersion correction	-0.021310089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.30243	31.20375	-0.09868
y	11.25880	-12.34882	-1.09002
z	-9.09184	8.55940	-0.53244
μ [Debye]			3.09366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7015241	Eh
Final Single Point Energy	-1777.72283418
Nuclear Repulsion	2031.21498811	Eh
Dispersion correction	-0.021310089	Eh

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