etaconazole_RS_CONF30_octanol

Title:	etaconazole_RS_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437800
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_RS_CONF30_octanol
Cl	0.924136	-1.354495	2.577390
Cl	4.410063	-1.445389	-1.452534
O	-2.007088	0.030984	-0.572732
O	-1.725363	-1.265424	1.249155
N	-0.549511	2.170543	0.664638
N	0.746789	2.463594	0.791881
N	-0.212784	3.802088	-0.723867
C	-1.165556	-0.211938	0.518250
C	-3.054814	-0.936795	-0.594424
C	-3.077728	-1.400664	0.849510
C	-1.138297	1.067370	1.377734
C	0.231546	-0.585703	0.044078
C	-4.344123	-0.311759	-1.078069
C	-4.283482	0.178454	-2.516354
C	1.223512	-1.069602	0.894500
C	0.579624	-0.380531	-1.286650
C	2.505874	-1.341650	0.444104
C	1.852563	-0.642751	-1.764527
C	-1.107887	2.971156	-0.247853
C	2.808970	-1.120448	-0.887842
C	0.903067	3.447107	-0.055698
H	-2.771262	-1.766335	-1.255617
H	-3.740434	-0.778774	1.464389
H	-3.376703	-2.442032	0.965191
H	-0.566381	0.915874	2.289738
H	-2.157879	1.331063	1.662231
H	-4.619768	0.509318	-0.409749
H	-5.129229	-1.067117	-0.981854
H	-5.253836	0.560483	-2.834810
H	-3.558799	0.983577	-2.640273
H	-4.008334	-0.625752	-3.201454
H	-0.160168	-0.001334	-1.976721
H	3.255657	-1.716895	1.126699
H	2.087307	-0.470920	-2.805749
H	-2.150569	2.920366	-0.517727
H	1.856889	3.932507	-0.193598

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	1.732890
Cl2	C20	1.728572
O3	C8	1.399081
O3	C9	1.426463
O4	C8	1.399085
O4	C10	1.416650
N5	C19	1.336190
N5	N6	1.335089
N5	C11	1.439502
N6	C21	1.307712
N7	C19	1.310819
N7	C21	1.348178
C8	C11	1.541455
C8	C12	1.521983
C9	C10	1.516788
C9	H22	1.098050
C9	C13	1.512250
C10	H23	1.097271
C10	H24	1.089594
C11	H26	1.090880
C11	H25	1.087102
C12	C15	1.393331
C12	C16	1.390716
C13	H28	1.093716
C13	C14	1.520740
C13	H27	1.093983
C14	H30	1.090296
C14	H29	1.090389
C14	H31	1.091703
C15	C17	1.386117
C16	H32	1.080408
C16	C18	1.384738
C17	H33	1.081166
C17	C20	1.383791
C18	H34	1.081098
C18	C20	1.382565
C19	H35	1.078238
C21	H36	1.079076

Solvation input


CPCM Dielectric	-0.02411257Eh
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	-1777.72611450	Eh
Nuclear Repulsion	2045.53910897	Eh
Electronic Energy	-3823.26522348	Eh
One Electron Energy	-6505.05437743	Eh
Two Electron Energy	2681.78915395	Eh
Potential Energy	-3550.52752892	Eh
Kinetic Energy	1772.80141441	Eh
Virial Ratio	2.00277792
Dispersion correction	-0.020671257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.69670	33.09104	-2.60566
y	6.01971	-7.01378	-0.99407
z	-10.22582	10.08260	-0.14323
μ [Debye]			7.09801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7261145	Eh
Final Single Point Energy	-1777.74678576
CPCM Dielectric	-0.02411257	Eh
Nuclear Repulsion	2045.53910897	Eh
Dispersion correction	-0.020671257	Eh

Report data

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