etaconazole_RR_CONF55_water

Title:	etaconazole_RR_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209526
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_CONF55_water
Cl	0.576883	0.817330	-2.370222
Cl	2.872556	4.477780	0.739150
O	-1.317972	-0.567914	-0.601991
O	-0.755125	-0.999124	1.532964
N	-0.009943	-3.054449	-0.343387
N	-0.110453	-3.937153	0.654875
N	-1.416991	-4.545055	-1.065428
C	-0.235671	-0.684828	0.273245
C	-2.554784	-0.755220	0.080872
C	-2.122491	-1.351491	1.415853
C	0.700335	-1.811421	-0.202320
C	0.555002	0.614945	0.361430
C	-3.357933	0.531108	0.175250
C	-2.683487	1.683643	0.901632
C	0.943905	1.342798	-0.761537
C	0.928639	1.116905	1.604253
C	1.653866	2.529679	-0.655425
C	1.639963	2.296547	1.739655
C	-0.799419	-3.425885	-1.351962
C	1.992221	2.997871	0.600944
C	-0.955965	-4.808516	0.171923
H	-3.137153	-1.484565	-0.488010
H	-2.668289	-0.936543	2.264673
H	-2.247147	-2.437718	1.436127
H	1.507804	-1.951978	0.513404
H	1.152129	-1.562177	-1.160270
H	-3.629687	0.845312	-0.835457
H	-4.298519	0.277498	0.672219
H	-2.400525	1.427765	1.923783
H	-1.788331	2.022363	0.380961
H	-3.361251	2.535409	0.962180
H	0.654006	0.582692	2.501488
H	1.934606	3.077402	-1.543896
H	1.908281	2.658623	2.721879
H	-0.877899	-2.870277	-2.271944
H	-1.252411	-5.678094	0.736204

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	1.731672
Cl2	C20	1.727490
O3	C9	1.425163
O3	C8	1.396812
O4	C10	1.416886
O4	C8	1.398394
N5	C11	1.438580
N5	N6	1.336337
N5	C19	1.333589
N6	C21	1.306678
N7	C21	1.346475
N7	C19	1.309976
C8	C11	1.539961
C8	C12	1.523926
C9	C10	1.524661
C9	C13	1.519406
C9	H22	1.093035
C10	H24	1.093544
C10	H23	1.091134
C11	H25	1.088128
C11	H26	1.088076
C12	C15	1.393582
C12	C16	1.391466
C13	C14	1.520146
C13	H28	1.093617
C13	H27	1.092750
C14	H29	1.091024
C14	H31	1.090200
C14	H30	1.089557
C15	C17	1.387080
C16	C18	1.384150
C16	H32	1.079740
C17	C20	1.382805
C17	H33	1.080831
C18	C20	1.382969
C18	H34	1.080675
C19	H35	1.077602
C21	H36	1.078174

Solvation input


CPCM Dielectric	-0.02489408Eh
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	-1777.71565465	Eh
Nuclear Repulsion	2054.75505666	Eh
Electronic Energy	-3832.47071131	Eh
One Electron Energy	-6522.95496653	Eh
Two Electron Energy	2690.48425522	Eh
Potential Energy	-3550.55697625	Eh
Kinetic Energy	1772.84132160	Eh
Virial Ratio	2.00274945
Dispersion correction	-0.022238756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.93676	21.48281	-0.45395
y	-10.50195	11.45126	0.94931
z	9.29651	-8.85105	0.44546
μ [Debye]			2.90445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71565465	Eh
Final Single Point Energy	-1777.73789341
CPCM Dielectric	-0.02489408	Eh
Nuclear Repulsion	2054.75505666	Eh
Dispersion correction	-0.022238756	Eh

Report data

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