etaconazole_RR_CONF81_octanol

Title:	etaconazole_RR_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209573
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_RR_CONF81_octanol
Cl	2.344040	-0.423763	1.560462
Cl	2.728038	4.625527	-0.091724
O	-1.633162	-0.366600	-0.575161
O	-0.499887	-1.121579	1.193381
N	-0.345964	-2.861192	-1.014631
N	0.014077	-3.871251	-0.220063
N	-1.813986	-4.411871	-1.394556
C	-0.341590	-0.590085	-0.081268
C	-2.571501	-0.400579	0.503602
C	-1.666932	-0.524523	1.723057
C	0.352016	-1.604031	-0.995288
C	0.453697	0.717057	-0.061122
C	-3.465485	0.820612	0.507915
C	-4.335114	0.939905	-0.733808
C	1.645531	0.871479	0.646345
C	0.007761	1.810084	-0.798098
C	2.348070	2.067561	0.644607
C	0.691054	3.014068	-0.822365
C	-1.441685	-3.193408	-1.703088
C	1.858344	3.132685	-0.090061
C	-0.889536	-4.778332	-0.483898
H	-3.184126	-1.302850	0.389689
H	-1.446728	0.455360	2.166444
H	-2.073360	-1.171378	2.499116
H	1.374165	-1.792446	-0.674731
H	0.392162	-1.198452	-2.006096
H	-4.103420	0.753485	1.394405
H	-2.856886	1.720769	0.634187
H	-3.737447	1.046192	-1.640017
H	-4.973620	0.063170	-0.858702
H	-4.986274	1.812120	-0.668772
H	-0.902703	1.727112	-1.373999
H	3.265138	2.161321	1.209562
H	0.310949	3.841885	-1.404476
H	-1.915850	-2.534102	-2.412502
H	-0.879507	-5.746116	-0.006579

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	1.732390
Cl2	C20	1.727700
O3	C9	1.430162
O3	C8	1.400726
O4	C10	1.413869
O4	C8	1.390063
N5	C11	1.438056
N5	C19	1.336018
N5	N6	1.334611
N6	C21	1.307257
N7	C21	1.348406
N7	C19	1.310897
C8	C11	1.531211
C8	C12	1.530199
C9	C10	1.523377
C9	C13	1.513451
C9	H22	1.096530
C10	H23	1.097840
C10	H24	1.088978
C11	H26	1.089880
C11	H25	1.087679
C12	C15	1.394569
C12	C16	1.391654
C13	C14	1.520645
C13	H27	1.094226
C13	H28	1.093901
C14	H30	1.091766
C14	H29	1.090742
C14	H31	1.090412
C15	C17	1.387147
C16	C18	1.384578
C16	H32	1.080505
C17	C20	1.383495
C17	H33	1.081193
C18	C20	1.383078
C18	H34	1.081025
C19	H35	1.078325
C21	H36	1.079138

Solvation input


CPCM Dielectric	-0.02511521Eh
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	-1777.72778629	Eh
Nuclear Repulsion	2021.86559302	Eh
Electronic Energy	-3799.59337931	Eh
One Electron Energy	-6457.19405702	Eh
Two Electron Energy	2657.60067771	Eh
Potential Energy	-3550.53257516	Eh
Kinetic Energy	1772.80478887	Eh
Virial Ratio	2.00277695
Dispersion correction	-0.020296657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.02636	30.08434	-0.94202
y	-5.74815	7.65417	1.90602
z	-4.60842	4.36948	-0.23894
μ [Debye]			5.43814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72778629	Eh
Final Single Point Energy	-1777.74808294
CPCM Dielectric	-0.02511521	Eh
Nuclear Repulsion	2021.86559302	Eh
Dispersion correction	-0.020296657	Eh

Report data

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