etaconazole_RS_CONF100_octanol

Title:	etaconazole_RS_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437818
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_CONF100_octanol
Cl	1.452153	-0.762585	2.415483
Cl	4.190278	-3.365570	-1.340582
O	-1.312657	0.335519	-0.983747
O	-1.164397	-0.158630	1.184210
N	-0.924317	2.656911	0.504237
N	-1.559270	2.850306	1.662040
N	-2.450434	4.131030	0.054264
C	-0.423721	0.279484	0.094598
C	-2.474260	-0.445919	-0.686106
C	-2.116169	-1.066012	0.662956
C	0.124283	1.686586	0.353722
C	0.738884	-0.663822	-0.227731
C	-3.711890	0.431108	-0.645585
C	-3.992764	1.152590	-1.953635
C	1.612691	-1.162476	0.737083
C	0.983206	-1.021723	-1.550492
C	2.670939	-1.996147	0.405203
C	2.033845	-1.847587	-1.911234
C	-1.469827	3.420473	-0.446022
C	2.870197	-2.332394	-0.921812
C	-2.462571	3.742891	1.345777
H	-2.586019	-1.214563	-1.457071
H	-2.957405	-1.124936	1.353086
H	-1.689519	-2.069175	0.550396
H	0.745908	1.986125	-0.489425
H	0.749928	1.701150	1.244260
H	-3.624581	1.148991	0.175610
H	-4.559758	-0.214770	-0.399823
H	-3.165238	1.795288	-2.252841
H	-4.175538	0.446056	-2.765946
H	-4.877215	1.784104	-1.864325
H	0.335652	-0.645904	-2.329807
H	3.329413	-2.373086	1.175328
H	2.190769	-2.103613	-2.949744
H	-1.115092	3.431020	-1.464529
H	-3.154748	4.134921	2.074888

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	1.732833
Cl2	C20	1.727841
O3	C9	1.431278
O3	C8	1.398633
O4	C8	1.388452
O4	C10	1.414538
N5	C11	1.436575
N5	N6	1.334569
N5	C19	1.335515
N6	C21	1.308695
N7	C21	1.348631
N7	C19	1.310255
C8	C11	1.532119
C8	C12	1.531461
C9	C13	1.517414
C9	H22	1.094391
C9	C10	1.527322
C10	H24	1.095918
C10	H23	1.089692
C11	H26	1.088440
C11	H25	1.089513
C12	C15	1.393937
C12	C16	1.391935
C13	H27	1.094230
C13	H28	1.093818
C13	C14	1.520007
C14	H29	1.089672
C14	H31	1.090431
C14	H30	1.091992
C15	C17	1.387458
C16	C18	1.384207
C16	H32	1.080693
C17	C20	1.383378
C17	H33	1.081094
C18	C20	1.383285
C18	H34	1.081054
C19	H35	1.078566
C21	H36	1.079073

Solvation input


CPCM Dielectric	-0.02582024Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.72712248	Eh
Nuclear Repulsion	2031.34123278	Eh
Electronic Energy	-3809.06835526	Eh
One Electron Energy	-6476.34448508	Eh
Two Electron Energy	2667.27612982	Eh
Potential Energy	-3550.52930614	Eh
Kinetic Energy	1772.80218366	Eh
Virial Ratio	2.00277805
Dispersion correction	-0.021252484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.64061	30.72510	0.08449
y	11.85324	-13.10367	-1.25042
z	-10.45442	9.08655	-1.36788
μ [Debye]			4.71555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72712248	Eh
Final Single Point Energy	-1777.74837497
CPCM Dielectric	-0.02582024	Eh
Nuclear Repulsion	2031.34123278	Eh
Dispersion correction	-0.021252484	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License