etaconazole_RR_CONF37_octanol

Title:	etaconazole_RR_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437921
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_RR_CONF37_octanol
Cl	-0.173020	1.170537	-2.534553
Cl	3.867561	2.616373	0.619133
O	-2.264334	0.151413	-0.725495
O	-1.670897	-0.957192	1.139442
N	0.117252	-2.605532	-0.463880
N	-0.103894	-3.500735	0.500625
N	2.076835	-3.413977	-0.001095
C	-1.223479	-0.560150	-0.122663
C	-3.256751	0.445969	0.254128
C	-3.063336	-0.704992	1.227240
C	-0.943913	-1.794890	-1.000598
C	0.037002	0.281626	0.048042
C	-3.064129	1.827721	0.860817
C	-4.246669	2.243396	1.722748
C	0.573235	1.062004	-0.974763
C	0.738890	0.241180	1.249901
C	1.745300	1.785250	-0.807055
C	1.912242	0.949360	1.443264
C	1.422441	-2.558833	-0.747065
C	2.405172	1.721441	0.406777
C	1.095435	-3.961932	0.742930
H	-4.228265	0.392479	-0.243907
H	-3.306257	-0.460421	2.261735
H	-3.643517	-1.586717	0.935550
H	-0.669315	-1.494295	-2.010610
H	-1.844762	-2.404883	-1.072117
H	-2.144126	1.855792	1.452773
H	-2.934720	2.546200	0.047597
H	-4.093410	3.240341	2.136100
H	-5.172915	2.266422	1.145400
H	-4.400563	1.566705	2.565242
H	0.367033	-0.361528	2.065836
H	2.133821	2.387944	-1.616316
H	2.429951	0.892244	2.390523
H	1.839392	-1.907472	-1.499825
H	1.271191	-4.728730	1.481515

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	1.732519
Cl2	C20	1.727594
O3	C8	1.397536
O3	C9	1.425242
O4	C8	1.396687
O4	C10	1.417815
N5	N6	1.334378
N5	C19	1.336373
N5	C11	1.439193
N6	C21	1.307595
N7	C19	1.309952
N7	C21	1.347952
C8	C11	1.540620
C8	C12	1.525300
C9	H22	1.093041
C9	C13	1.521320
C9	C10	1.519562
C10	H23	1.090415
C10	H24	1.095049
C11	H25	1.088984
C11	H26	1.090291
C12	C16	1.392389
C12	C15	1.393795
C13	H27	1.094352
C13	H28	1.092834
C13	C14	1.521220
C14	H29	1.090068
C14	H31	1.091508
C14	H30	1.091693
C15	C17	1.387425
C16	C18	1.384075
C16	H32	1.080409
C17	C20	1.383073
C17	H33	1.081246
C18	C20	1.383255
C18	H34	1.081011
C19	H35	1.079244
C21	H36	1.079063

Solvation input


CPCM Dielectric	-0.02413641Eh
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	-1777.72448982	Eh
Nuclear Repulsion	2052.90398207	Eh
Electronic Energy	-3830.62847189	Eh
One Electron Energy	-6519.55395482	Eh
Two Electron Energy	2688.92548292	Eh
Potential Energy	-3550.52957293	Eh
Kinetic Energy	1772.80508311	Eh
Virial Ratio	2.00277493
Dispersion correction	-0.021126294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.97110	26.12140	-1.84971
y	-3.14811	4.05890	0.91078
z	11.96027	-11.85772	0.10256
μ [Debye]			5.24711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72448982	Eh
Final Single Point Energy	-1777.74561611
CPCM Dielectric	-0.02413641	Eh
Nuclear Repulsion	2052.90398207	Eh
Dispersion correction	-0.021126294	Eh

Report data

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