etaconazole_RS_CONF8_octanol

Title:	etaconazole_RS_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209373
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_CONF8_octanol
Cl	1.442932	-0.660828	2.403482
Cl	4.196687	-3.439154	-1.210411
O	-1.280811	0.320849	-1.064706
O	-1.174962	-0.139923	1.115041
N	-0.942421	2.633028	0.511256
N	-1.390028	3.424446	-0.466461
N	-2.583078	3.739163	1.400461
C	-0.413637	0.280019	0.028534
C	-2.466972	-0.421457	-0.771427
C	-2.149997	-1.024678	0.594901
C	0.122026	1.691027	0.290075
C	0.751379	-0.672916	-0.248304
C	-3.681578	0.488480	-0.774917
C	-3.883480	1.225905	-2.088277
C	1.617396	-1.130136	0.744484
C	1.000046	-1.095591	-1.550712
C	2.675486	-1.980116	0.458355
C	2.048231	-1.943647	-1.865296
C	-1.665632	2.827733	1.617481
C	2.879210	-2.381480	-0.849892
C	-2.369233	4.071052	0.111096
H	-2.585880	-1.202433	-1.528800
H	-3.003087	-1.040245	1.272937
H	-1.755422	-2.043274	0.511157
H	0.697212	2.029823	-0.569898
H	0.787508	1.694782	1.151691
H	-3.611399	1.201865	0.051833
H	-4.555264	-0.136043	-0.567135
H	-4.776229	1.850701	-2.045422
H	-3.041021	1.877479	-2.316958
H	-4.010461	0.531615	-2.921641
H	0.357977	-0.755565	-2.350699
H	3.328534	-2.322174	1.249156
H	2.207761	-2.253294	-2.888667
H	-1.484671	2.303267	2.541635
H	-2.950683	4.811842	-0.415394

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	1.732906
Cl2	C20	1.727540
O3	C9	1.429688
O3	C8	1.396006
O4	C10	1.415638
O4	C8	1.391569
N5	C11	1.438518
N5	C19	1.335918
N5	N6	1.335150
N6	C21	1.307866
N7	C21	1.348459
N7	C19	1.311301
C8	C11	1.531758
C8	C12	1.530355
C9	C10	1.526827
C9	C13	1.517651
C9	H22	1.094384
C10	H24	1.095555
C10	H23	1.089834
C11	H26	1.088698
C11	H25	1.088658
C12	C15	1.394512
C12	C16	1.391674
C13	C14	1.519696
C13	H27	1.094239
C13	H28	1.093860
C14	H31	1.092089
C14	H29	1.090508
C14	H30	1.089303
C15	C17	1.387044
C16	C18	1.384505
C16	H32	1.080671
C17	C20	1.383512
C17	H33	1.081130
C18	C20	1.383210
C18	H34	1.081027
C19	H35	1.077902
C21	H36	1.078909

Solvation input


CPCM Dielectric	-0.02258398Eh
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	-1777.72773776	Eh
Nuclear Repulsion	2032.79170427	Eh
Electronic Energy	-3810.51944202	Eh
One Electron Energy	-6479.07502967	Eh
Two Electron Energy	2668.55558764	Eh
Potential Energy	-3550.53010239	Eh
Kinetic Energy	1772.80236463	Eh
Virial Ratio	2.00277830
Dispersion correction	-0.021380483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.54450	30.54947	0.00497
y	11.68330	-13.22382	-1.54052
z	-9.96920	9.56594	-0.40326
μ [Debye]			4.04765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.72773776	Eh
Final Single Point Energy	-1777.74911824
CPCM Dielectric	-0.02258398	Eh
Nuclear Repulsion	2032.79170427	Eh
Dispersion correction	-0.021380483	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License