etaconazole_RS_CONF10_octanol

Title:	etaconazole_RS_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209440
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_CONF10_octanol
Cl	0.768355	-1.408338	2.526774
Cl	4.379948	-1.597945	-1.387121
O	-1.961177	0.260272	-0.662812
O	-1.815339	-1.111082	1.118356
N	-0.426543	2.267302	0.697370
N	0.875453	2.483823	0.898353
N	0.070270	3.915241	-0.621999
C	-1.172257	-0.065954	0.443048
C	-2.945635	-0.752256	-0.854424
C	-3.103934	-1.290552	0.556072
C	-1.109564	1.178477	1.346318
C	0.220596	-0.501649	0.004413
C	-4.195803	-0.149158	-1.456776
C	-5.282999	-1.193935	-1.662203
C	1.145523	-1.086637	0.866903
C	0.634538	-0.258022	-1.300628
C	2.421144	-1.431645	0.448324
C	1.903769	-0.587385	-1.745509
C	-0.892417	3.123169	-0.217078
C	2.788360	-1.176003	-0.861101
C	1.128848	3.480223	0.090749
H	-2.550268	-1.533307	-1.517713
H	-3.861928	-0.732395	1.120086
H	-3.356282	-2.350065	0.592326
H	-0.586006	0.963016	2.274284
H	-2.123986	1.490055	1.598638
H	-3.945584	0.311593	-2.415190
H	-4.560740	0.649566	-0.804885
H	-4.937213	-2.014576	-2.293132
H	-5.623574	-1.622790	-0.717873
H	-6.153664	-0.753358	-2.147669
H	-0.048499	0.205565	-1.997760
H	3.116571	-1.889033	1.138307
H	2.191221	-0.382596	-2.767318
H	-1.919930	3.137465	-0.543839
H	2.113363	3.915302	0.015329

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	1.732316
Cl2	C20	1.728550
O3	C9	1.425162
O3	C8	1.397048
O4	C10	1.417339
O4	C8	1.400674
N5	C11	1.439858
N5	C19	1.336324
N5	N6	1.335091
N6	C21	1.307381
N7	C21	1.348272
N7	C19	1.310765
C8	C11	1.538972
C8	C12	1.523900
C9	C10	1.517999
C9	C13	1.513101
C9	H22	1.098321
C10	H23	1.097363
C10	H24	1.089753
C11	H26	1.090779
C11	H25	1.087041
C12	C15	1.393409
C12	C16	1.390624
C13	C14	1.521760
C13	H28	1.093664
C13	H27	1.092455
C14	H30	1.091635
C14	H29	1.091371
C14	H31	1.089882
C15	C17	1.386163
C16	C18	1.384683
C16	H32	1.080484
C17	C20	1.383761
C17	H33	1.081156
C18	C20	1.382443
C18	H34	1.081046
C19	H35	1.078314
C21	H36	1.079005

Solvation input


CPCM Dielectric	-0.02407274Eh
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	-1777.72662287	Eh
Nuclear Repulsion	2036.05318039	Eh
Electronic Energy	-3813.77980326	Eh
One Electron Energy	-6486.07556465	Eh
Two Electron Energy	2672.29576139	Eh
Potential Energy	-3550.52985741	Eh
Kinetic Energy	1772.80323454	Eh
Virial Ratio	2.00277718
Dispersion correction	-0.020351056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.05083	34.47620	-2.57463
y	3.77934	-4.72330	-0.94397
z	-9.48307	9.07260	-0.41047
μ [Debye]			7.04783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72662287	Eh
Final Single Point Energy	-1777.74697393
CPCM Dielectric	-0.02407274	Eh
Nuclear Repulsion	2036.05318039	Eh
Dispersion correction	-0.020351056	Eh

Report data

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