etaconazole_RS_CONF20_octanol

Title:	etaconazole_RS_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209419
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_CONF20_octanol
Cl	0.801284	0.149906	-2.324205
Cl	3.960046	-3.752627	-0.545227
O	-1.338766	0.372272	-0.334372
O	-0.917037	0.064025	1.845625
N	-0.680532	2.768369	0.874942
N	-1.120221	3.110099	2.088433
N	-2.291366	4.171833	0.502234
C	-0.322655	0.358060	0.609731
C	-2.405100	-0.434172	0.148086
C	-2.290030	-0.229600	1.649855
C	0.317122	1.752182	0.682417
C	0.746557	-0.683407	0.286385
C	-3.711150	0.020889	-0.461276
C	-3.768616	-0.167629	-1.968812
C	1.296826	-0.833750	-0.986309
C	1.238586	-1.508668	1.293180
C	2.278979	-1.776505	-1.251058
C	2.222588	-2.453603	1.058081
C	-1.394704	3.399466	-0.060142
C	2.732183	-2.581218	-0.221025
C	-2.082308	3.953237	1.816200
H	-2.220928	-1.486246	-0.108600
H	-2.906273	0.606435	1.997131
H	-2.561531	-1.119381	2.218763
H	0.866367	1.976164	-0.230252
H	1.024447	1.790269	1.509147
H	-3.881061	1.069828	-0.202514
H	-4.514160	-0.549500	0.013308
H	-3.632491	-1.214387	-2.244560
H	-4.733588	0.151144	-2.362355
H	-2.998196	0.412061	-2.477058
H	0.845387	-1.417602	2.295343
H	2.682374	-1.876781	-2.249017
H	2.580089	-3.077770	1.865064
H	-1.220365	3.273864	-1.116992
H	-2.649928	4.439244	2.594675

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	1.732947
Cl2	C20	1.727702
O3	C9	1.421332
O3	C8	1.387088
O4	C10	1.417622
O4	C8	1.402562
N5	C11	1.437016
N5	C19	1.335181
N5	N6	1.335165
N6	C21	1.307901
N7	C21	1.348331
N7	C19	1.310275
C8	C11	1.535635
C8	C12	1.527226
C9	C10	1.520000
C9	C13	1.511347
C9	H22	1.098484
C10	H23	1.095130
C10	H24	1.090449
C11	H26	1.088688
C11	H25	1.088486
C12	C15	1.394686
C12	C16	1.391684
C13	C14	1.520364
C13	H27	1.093664
C13	H28	1.093343
C14	H29	1.090995
C14	H31	1.089909
C14	H30	1.089800
C15	C17	1.386904
C16	C18	1.384353
C16	H32	1.080384
C17	C20	1.383447
C17	H33	1.081067
C18	C20	1.382782
C18	H34	1.081024
C19	H35	1.078472
C21	H36	1.079082

Solvation input


CPCM Dielectric	-0.02261266Eh
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	-1777.72755133	Eh
Nuclear Repulsion	2032.36060680	Eh
Electronic Energy	-3810.08815813	Eh
One Electron Energy	-6478.18052113	Eh
Two Electron Energy	2668.09236300	Eh
Potential Energy	-3550.55067730	Eh
Kinetic Energy	1772.82312597	Eh
Virial Ratio	2.00276645
Dispersion correction	-0.020693569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.98089	27.91614	-0.06475
y	7.38411	-8.76481	-1.38071
z	5.17389	-5.24540	-0.07151
μ [Debye]			3.51803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72755133	Eh
Final Single Point Energy	-1777.7482449
CPCM Dielectric	-0.02261266	Eh
Nuclear Repulsion	2032.3606068	Eh
Dispersion correction	-0.020693569	Eh

Report data

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