etaconazole_RS_CONF9_water

Title:	etaconazole_RS_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437728
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_CONF9_water
Cl	0.755054	-1.388401	2.521232
Cl	4.322987	-1.520214	-1.433642
O	-2.012501	0.322968	-0.608341
O	-1.850536	-1.046366	1.173093
N	-0.372774	2.291343	0.746212
N	0.929936	2.474606	0.985559
N	0.239409	3.820875	-0.671802
C	-1.205600	-0.007744	0.482147
C	-2.917511	-0.751432	-0.850679
C	-3.098745	-1.308380	0.549332
C	-1.113788	1.233751	1.384790
C	0.178390	-0.448971	0.018248
C	-4.179396	-0.228386	-1.500644
C	-5.186366	-1.342776	-1.744025
C	1.111365	-1.049822	0.860355
C	0.580195	-0.178894	-1.285650
C	2.382782	-1.388023	0.423324
C	1.844698	-0.501693	-1.749238
C	-0.763025	3.089764	-0.249675
C	2.736944	-1.108246	-0.884730
C	1.245867	3.398354	0.117087
H	-2.443590	-1.498883	-1.501086
H	-3.912516	-0.802153	1.081802
H	-3.284752	-2.381603	0.567456
H	-0.617642	0.998382	2.322461
H	-2.119282	1.585731	1.616558
H	-3.923774	0.248209	-2.449018
H	-4.619832	0.541985	-0.862734
H	-5.535843	-1.788393	-0.811094
H	-6.062180	-0.962141	-2.268156
H	-4.760705	-2.141467	-2.353216
H	-0.107861	0.299851	-1.967241
H	3.084977	-1.857229	1.098191
H	2.122422	-0.277995	-2.769516
H	-1.775365	3.121482	-0.618501
H	2.247894	3.793089	0.055575

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	1.732081
Cl2	C20	1.728165
O3	C9	1.425520
O3	C8	1.396289
O4	C10	1.419773
O4	C8	1.404309
N5	C19	1.334752
N5	N6	1.337133
N5	C11	1.440619
N6	C21	1.306662
N7	C19	1.310568
N7	C21	1.346784
C8	C11	1.537694
C8	C12	1.524897
C9	C13	1.512741
C9	H22	1.098323
C9	C10	1.517586
C10	H23	1.096364
C10	H24	1.089374
C11	H26	1.090241
C11	H25	1.086640
C12	C15	1.393057
C12	C16	1.390877
C13	H27	1.091741
C13	H28	1.092879
C13	C14	1.521541
C14	H29	1.091361
C14	H31	1.090967
C14	H30	1.089333
C15	C17	1.386318
C16	H32	1.080363
C16	C18	1.384948
C17	H33	1.081054
C17	C20	1.383731
C18	H34	1.080805
C18	C20	1.382528
C19	H35	1.077901
C21	H36	1.078730

Solvation input


CPCM Dielectric	-0.02726605Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1777.71763906	Eh
Nuclear Repulsion	2043.06621973	Eh
Electronic Energy	-3820.78385879	Eh
One Electron Energy	-6500.12409785	Eh
Two Electron Energy	2679.34023906	Eh
Potential Energy	-3550.53708811	Eh
Kinetic Energy	1772.81944905	Eh
Virial Ratio	2.00276294
Dispersion correction	-0.020607367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.50202	33.86909	-2.63292
y	2.98153	-3.93439	-0.95286
z	-9.76725	9.25229	-0.51496
μ [Debye]			7.23649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71763906	Eh
Final Single Point Energy	-1777.73824643
CPCM Dielectric	-0.02726605	Eh
Nuclear Repulsion	2043.06621973	Eh
Dispersion correction	-0.020607367	Eh

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