etaconazole_RS_CONF84_octanol

Title:	etaconazole_RS_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209370
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_CONF84_octanol
Cl	1.401956	-0.634658	2.316602
Cl	4.044406	-3.548195	-1.275409
O	-1.210622	0.523526	-1.173447
O	-1.154418	0.049401	0.994974
N	-0.750005	2.785617	0.509680
N	-1.079353	3.042011	1.777077
N	-2.364987	4.226391	0.377908
C	-0.353806	0.430179	-0.073181
C	-2.355741	-0.302638	-0.952219
C	-2.113006	-0.844116	0.461301
C	0.253600	1.811739	0.177772
C	0.760057	-0.583566	-0.344200
C	-3.621058	0.522594	-1.103922
C	-4.872126	-0.342440	-1.102266
C	1.576698	-1.104206	0.659165
C	1.011386	-1.000898	-1.647765
C	2.584628	-2.015836	0.382449
C	2.012271	-1.907593	-1.953440
C	-1.528436	3.491976	-0.314179
C	2.790275	-2.412208	-0.927134
C	-2.046734	3.911902	1.649932
H	-2.357122	-1.116406	-1.685279
H	-2.997838	-0.819219	1.097746
H	-1.733421	-1.871313	0.444268
H	0.780946	2.132330	-0.720494
H	0.976553	1.783413	0.989712
H	-3.567763	1.078579	-2.043546
H	-3.674702	1.264143	-0.301218
H	-4.858843	-1.065169	-1.920325
H	-4.987212	-0.901340	-0.171509
H	-5.765670	0.270445	-1.221399
H	0.410295	-0.609137	-2.456192
H	3.198515	-2.407845	1.181378
H	2.176045	-2.211034	-2.978029
H	-1.442365	3.448341	-1.388098
H	-2.540639	4.342647	2.507251

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	1.731504
Cl2	C20	1.727601
O3	C9	1.429261
O3	C8	1.397653
O4	C10	1.414945
O4	C8	1.388138
N5	C11	1.437298
N5	C19	1.335530
N5	N6	1.334355
N6	C21	1.307173
N7	C21	1.348419
N7	C19	1.310789
C8	C12	1.530301
C8	C11	1.529911
C9	C10	1.533022
C9	C13	1.518239
C9	H22	1.095261
C10	H24	1.095221
C10	H23	1.090234
C11	H25	1.089841
C11	H26	1.087525
C12	C15	1.394529
C12	C16	1.391623
C13	C14	1.521005
C13	H28	1.094124
C13	H27	1.093093
C14	H30	1.091752
C14	H29	1.091666
C14	H31	1.090065
C15	C17	1.386926
C16	C18	1.384667
C16	H32	1.080898
C17	C20	1.383622
C17	H33	1.081118
C18	C20	1.383196
C18	H34	1.081055
C19	H35	1.078246
C21	H36	1.079110

Solvation input


CPCM Dielectric	-0.02542438Eh
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	-1777.72748991	Eh
Nuclear Repulsion	2019.03579941	Eh
Electronic Energy	-3796.76328932	Eh
One Electron Energy	-6451.63825829	Eh
Two Electron Energy	2654.87496897	Eh
Potential Energy	-3550.53436990	Eh
Kinetic Energy	1772.80687999	Eh
Virial Ratio	2.00277560
Dispersion correction	-0.020318319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.08613	32.03869	-0.04745
y	8.76008	-10.09208	-1.33200
z	-9.56906	7.91065	-1.65841
μ [Debye]			5.40800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72748991	Eh
Final Single Point Energy	-1777.74780823
CPCM Dielectric	-0.02542438	Eh
Nuclear Repulsion	2019.03579941	Eh
Dispersion correction	-0.020318319	Eh

Report data

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