oxpoconazole_CONF86_octanol

Title:	oxpoconazole_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435718
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF86_octanol
Cl	-5.650510	2.142774	-2.504394
O	2.871525	1.516369	0.615419
O	1.767641	-2.281842	-1.389389
N	2.529050	-0.597478	-0.076184
N	1.347380	-2.419166	0.834604
N	-0.186348	-3.436135	2.041539
C	2.494150	0.269196	1.144458
C	3.204004	0.110181	-1.193215
C	3.797991	1.282460	-0.415977
C	1.112863	0.445762	1.770346
C	3.512487	-0.168826	2.194140
C	4.307235	-0.712478	-1.841269
C	2.206045	0.622765	-2.229634
C	-0.002250	0.841354	0.814390
C	1.902332	-1.755600	-0.305196
C	-1.344157	0.974344	1.537958
C	-2.457293	1.274771	0.575734
C	2.015587	-3.062375	1.847398
C	0.026648	-2.704668	0.987130
C	-2.662087	2.568564	0.101536
C	-3.270938	0.259254	0.082065
C	1.047711	-3.678531	2.579740
C	-3.640317	2.845299	-0.841068
C	-4.255759	0.514568	-0.861226
C	-4.429386	1.810281	-1.318393
H	4.793462	1.040586	-0.021381
H	3.886701	2.182859	-1.024089
H	1.226718	1.223183	2.532385
H	0.839613	-0.453460	2.324133
H	4.479571	-0.415230	1.755256
H	3.173206	-1.032753	2.759918
H	3.659331	0.643414	2.907338
H	4.948963	-1.179380	-1.092497
H	4.932906	-0.053422	-2.446067
H	3.921703	-1.488813	-2.498004
H	1.459092	1.277207	-1.778741
H	2.737264	1.201318	-2.987279
H	1.688644	-0.187128	-2.738331
H	0.237953	1.789217	0.327503
H	-0.112173	0.108788	0.009522
H	-1.274821	1.763250	2.291640
H	-1.562659	0.048709	2.077726
H	3.088642	-3.061086	1.928734
H	-0.722327	-2.334728	0.303908
H	-2.048029	3.381626	0.470648
H	-3.141530	-0.756395	0.437289
H	1.177481	-4.287538	3.460469
H	-3.782713	3.856782	-1.197115
H	-4.875985	-0.290411	-1.231954

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	C25	1.734443
O2	C7	1.406320
O2	C9	1.405998
O3	C15	1.212661
N4	C15	1.336588
N4	C7	1.497434
N4	C8	1.484622
N5	C18	1.373306
N5	C15	1.430886
N5	C19	1.359819
N6	C22	1.367961
N6	C19	1.300842
C7	C11	1.526665
C7	C10	1.526717
C8	C13	1.527360
C8	C9	1.526813
C8	C12	1.521138
C9	H27	1.090132
C9	H26	1.097803
C10	H28	1.094555
C10	H29	1.090846
C10	C14	1.521125
C11	H32	1.090848
C11	H30	1.090223
C11	H31	1.087008
C12	H35	1.087489
C12	H33	1.091087
C12	H34	1.091604
C13	H37	1.091303
C13	H36	1.090659
C13	H38	1.087384
C14	H39	1.092337
C14	C16	1.530344
C14	H40	1.093869
C16	H41	1.093260
C16	C17	1.501733
C16	H42	1.093569
C17	C20	1.393092
C17	C21	1.391762
C18	H43	1.076134
C18	C22	1.361160
C19	H44	1.079172
C20	C23	1.386369
C20	H45	1.083688
C21	C24	1.387392
C21	H46	1.083731
C22	H47	1.078616
C23	H48	1.081732
C23	C25	1.386265
C24	C25	1.384926
C24	H49	1.081717

Solvation input


CPCM Dielectric	-0.03083514Eh
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	-1513.52235712	Eh
Nuclear Repulsion	2422.30674802	Eh
Electronic Energy	-3935.82910514	Eh
One Electron Energy	-6881.53250389	Eh
Two Electron Energy	2945.70339875	Eh
Potential Energy	-3021.67914688	Eh
Kinetic Energy	1508.15678976	Eh
Virial Ratio	2.00355770
Dispersion correction	-0.029803976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.78266	-31.88335	2.89930
y	0.03432	1.52831	1.56263
z	9.51435	-8.65275	0.86160
μ [Debye]			8.65337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52235712	Eh
Final Single Point Energy	-1513.5521611
CPCM Dielectric	-0.03083514	Eh
Nuclear Repulsion	2422.30674802	Eh
Dispersion correction	-0.029803976	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License