etaconazole_RS_CONF127_octanol

Title:	etaconazole_RS_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209429
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_CONF127_octanol
Cl	0.725981	-1.373499	2.526768
Cl	4.305434	-1.525745	-1.416733
O	-2.074026	0.162938	-0.656405
O	-1.886609	-1.063438	1.196962
N	-0.441683	2.253120	0.688985
N	-0.913848	2.975262	-0.328451
N	1.211598	3.529938	0.105612
C	-1.261209	-0.063181	0.445331
C	-2.682057	-1.076672	-0.997935
C	-2.782116	-1.777329	0.358451
C	-1.217295	1.209714	1.302071
C	0.144114	-0.478172	0.005234
C	-3.995297	-0.829784	-1.716453
C	-4.944143	0.125017	-1.007402
C	1.079943	-1.057522	0.859974
C	0.554795	-0.209142	-1.297487
C	2.358306	-1.384598	0.432084
C	1.823501	-0.524346	-1.751658
C	0.829233	2.587799	0.930589
C	2.715819	-1.118101	-0.877553
C	0.108743	3.727605	-0.643199
H	-2.017620	-1.647643	-1.658864
H	-3.785453	-1.730594	0.790163
H	-2.489298	-2.827288	0.290695
H	-0.776131	0.987181	2.271349
H	-2.232352	1.567495	1.469642
H	-4.473841	-1.802161	-1.861387
H	-3.778132	-0.452125	-2.718508
H	-4.514337	1.121223	-0.907777
H	-5.869887	0.223826	-1.574762
H	-5.216752	-0.220379	-0.008893
H	-0.133956	0.264251	-1.983146
H	3.062924	-1.837212	1.115934
H	2.105802	-0.304393	-2.771809
H	1.419133	2.134921	1.712418
H	0.056525	4.453607	-1.439677

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	1.733013
Cl2	C20	1.727358
O3	C9	1.422314
O3	C8	1.387668
O4	C10	1.419392
O4	C8	1.398781
N5	C11	1.437409
N5	C19	1.336267
N5	N6	1.334018
N6	C21	1.307967
N7	C21	1.347620
N7	C19	1.309357
C8	C11	1.534990
C8	C12	1.529979
C9	C10	1.529940
C9	C13	1.517175
C9	H22	1.097411
C10	H23	1.093272
C10	H24	1.092130
C11	H26	1.089233
C11	H25	1.087955
C12	C15	1.393558
C12	C16	1.392163
C13	C14	1.521416
C13	H27	1.093402
C13	H28	1.092658
C14	H31	1.091162
C14	H30	1.090258
C14	H29	1.089534
C15	C17	1.387184
C16	C18	1.383922
C16	H32	1.081021
C17	C20	1.383469
C17	H33	1.081202
C18	C20	1.383053
C18	H34	1.081102
C19	H35	1.079045
C21	H36	1.078973

Solvation input


CPCM Dielectric	-0.02364254Eh
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	-1777.72419389	Eh
Nuclear Repulsion	2056.83171054	Eh
Electronic Energy	-3834.55590444	Eh
One Electron Energy	-6527.41596406	Eh
Two Electron Energy	2692.86005962	Eh
Potential Energy	-3550.54060151	Eh
Kinetic Energy	1772.81640762	Eh
Virial Ratio	2.00276836
Dispersion correction	-0.021182927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.57474	32.22776	-1.34698
y	4.03619	-5.48809	-1.45190
z	-8.29237	8.16139	-0.13097
μ [Debye]			5.04502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72419389	Eh
Final Single Point Energy	-1777.74537682
CPCM Dielectric	-0.02364254	Eh
Nuclear Repulsion	2056.83171054	Eh
Dispersion correction	-0.021182927	Eh

Report data

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