etaconazole_RR_CONF72_octanol

Title:	etaconazole_RR_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209577
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_CONF72_octanol
Cl	0.334794	1.156259	-2.192977
Cl	3.447672	4.164774	0.911856
O	-1.343994	-0.336231	-0.323666
O	-0.515754	-1.134537	1.605688
N	-0.220091	-2.941423	-0.544505
N	-0.961666	-3.113344	-1.640509
N	-1.350925	-4.753735	-0.167414
C	-0.159700	-0.652944	0.341308
C	-2.462443	-0.644422	0.501295
C	-1.833944	-0.696704	1.881508
C	0.606697	-1.778760	-0.369042
C	0.731835	0.580323	0.453083
C	-3.548378	0.396313	0.340051
C	-4.107343	0.471970	-1.072339
C	0.997889	1.432080	-0.618408
C	1.354715	0.866212	1.664055
C	1.827404	2.535694	-0.484831
C	2.189064	1.959677	1.824360
C	-0.468167	-3.922160	0.328934
C	2.414129	2.790918	0.742028
C	-1.619093	-4.211707	-1.372989
H	-2.859385	-1.630592	0.224109
H	-1.832835	0.288057	2.364616
H	-2.310328	-1.412945	2.549455
H	1.480990	-2.049420	0.222695
H	0.956836	-1.459781	-1.347655
H	-4.350195	0.142561	1.039541
H	-3.163374	1.372734	0.647452
H	-4.497981	-0.493287	-1.399883
H	-4.925384	1.190775	-1.127274
H	-3.347199	0.783974	-1.788517
H	1.186044	0.219710	2.513815
H	2.011577	3.183490	-1.330833
H	2.654026	2.153279	2.781032
H	0.017621	-3.993526	1.289130
H	-2.315234	-4.643315	-2.075544

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	1.730618
Cl2	C20	1.727580
O3	C9	1.423542
O3	C8	1.394650
O4	C10	1.416121
O4	C8	1.399058
N5	C11	1.437411
N5	C19	1.336519
N5	N6	1.334434
N6	C21	1.307738
N7	C21	1.348747
N7	C19	1.310397
C8	C11	1.536041
C8	C12	1.525869
C9	C10	1.517476
C9	C13	1.512740
C9	H22	1.098602
C10	H23	1.096881
C10	H24	1.089080
C11	H25	1.089861
C11	H26	1.087211
C12	C15	1.394406
C12	C16	1.391462
C13	C14	1.520859
C13	H27	1.093886
C13	H28	1.093673
C14	H29	1.091606
C14	H30	1.090362
C14	H31	1.089989
C15	C17	1.387048
C16	C18	1.384739
C16	H32	1.080975
C17	C20	1.383679
C17	H33	1.081332
C18	C20	1.383134
C18	H34	1.081153
C19	H35	1.078452
C21	H36	1.079111

Solvation input


CPCM Dielectric	-0.02339018Eh
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	-1777.72746960	Eh
Nuclear Repulsion	2028.68146258	Eh
Electronic Energy	-3806.40893217	Eh
One Electron Energy	-6471.04397395	Eh
Two Electron Energy	2664.63504178	Eh
Potential Energy	-3550.53409242	Eh
Kinetic Energy	1772.80662282	Eh
Virial Ratio	2.00277574
Dispersion correction	-0.020312413	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.04198	25.14337	0.10138
y	-13.06858	13.77918	0.71060
z	6.12082	-4.46904	1.65178
μ [Debye]			4.57779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7274696	Eh
Final Single Point Energy	-1777.74778201
CPCM Dielectric	-0.02339018	Eh
Nuclear Repulsion	2028.68146258	Eh
Dispersion correction	-0.020312413	Eh

Report data

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