etaconazole_RS_CONF7_octanol

Title:	etaconazole_RS_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209381
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_CONF7_octanol
Cl	0.721504	-1.308247	2.539485
Cl	4.185284	-1.542717	-1.502564
O	-2.103106	0.400773	-0.531172
O	-1.927589	-0.875758	1.290902
N	-0.284053	2.344161	0.760408
N	1.014560	2.442215	1.053455
N	0.483521	3.828377	-0.622054
C	-1.265728	0.099351	0.538850
C	-2.796870	-0.794916	-0.873492
C	-2.919686	-1.490682	0.482116
C	-1.118438	1.360085	1.400370
C	0.096115	-0.385378	0.042145
C	-4.111407	-0.453937	-1.540111
C	-4.892692	-1.702892	-1.920890
C	1.039077	-0.995113	0.866157
C	0.471621	-0.136164	-1.274292
C	2.292771	-1.360642	0.399906
C	1.716933	-0.485725	-1.767327
C	-0.585450	3.168915	-0.246957
C	2.619842	-1.099721	-0.918889
C	1.432547	3.344284	0.204509
H	-2.183645	-1.398233	-1.555931
H	-3.901488	-1.331105	0.939481
H	-2.740488	-2.565266	0.414781
H	-0.668476	1.118725	2.360048
H	-2.105715	1.783406	1.587831
H	-3.913468	0.139203	-2.436297
H	-4.706205	0.170181	-0.866918
H	-5.158314	-2.304094	-1.048974
H	-5.823609	-1.436477	-2.421521
H	-4.326273	-2.340266	-2.602399
H	-0.222698	0.352038	-1.943757
H	3.004164	-1.834891	1.061745
H	1.972388	-0.274898	-2.796477
H	-1.577796	3.258149	-0.660307
H	2.460627	3.671549	0.183180

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	1.731743
Cl2	C20	1.728447
O3	C9	1.424136
O3	C8	1.391763
O4	C10	1.420043
O4	C8	1.398027
N5	C11	1.440193
N5	C19	1.336355
N5	N6	1.334873
N6	C21	1.307345
N7	C21	1.348407
N7	C19	1.310834
C8	C11	1.534067
C8	C12	1.528494
C9	C10	1.528675
C9	C13	1.512830
C9	H22	1.098071
C10	H23	1.094798
C10	H24	1.091502
C11	H26	1.090439
C11	H25	1.087061
C12	C15	1.392821
C12	C16	1.391445
C13	C14	1.521607
C13	H28	1.093845
C13	H27	1.092769
C14	H29	1.091896
C14	H31	1.091573
C14	H30	1.090053
C15	C17	1.386633
C16	C18	1.384225
C16	H32	1.081020
C17	C20	1.383573
C17	H33	1.081214
C18	C20	1.382781
C18	H34	1.081136
C19	H35	1.078690
C21	H36	1.079123

Solvation input


CPCM Dielectric	-0.02366939Eh
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	-1777.72649720	Eh
Nuclear Repulsion	2050.58643062	Eh
Electronic Energy	-3828.31292782	Eh
One Electron Energy	-6515.05693586	Eh
Two Electron Energy	2686.74400804	Eh
Potential Energy	-3550.53056075	Eh
Kinetic Energy	1772.80406355	Eh
Virial Ratio	2.00277664
Dispersion correction	-0.020815888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.68200	32.33879	-2.34321
y	1.13749	-2.17955	-1.04206
z	-10.56848	9.89942	-0.66906
μ [Debye]			6.73658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7264972	Eh
Final Single Point Energy	-1777.74731309
CPCM Dielectric	-0.02366939	Eh
Nuclear Repulsion	2050.58643062	Eh
Dispersion correction	-0.020815888	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License