imazalil_CONF90_octanol

Title:	imazalil_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212520
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF90_octanol
Cl	0.540817	-1.813344	-2.001697
Cl	5.222847	-0.885011	0.417988
O	-1.043789	1.435984	0.518584
N	-2.879534	-0.775837	0.583368
N	-4.954684	-0.069501	0.795364
C	-0.695264	0.192414	-0.017832
C	-1.453703	-0.870329	0.776552
C	0.792215	-0.075464	0.068790
C	1.437672	-0.969909	-0.779285
C	1.564620	0.551876	1.041359
C	-3.605453	-1.407519	-0.389216
C	-3.736051	0.021894	1.258044
C	-0.780104	2.531343	-0.341258
C	2.795659	-1.229718	-0.686042
C	2.923089	0.314475	1.161680
C	3.527461	-0.576321	0.290524
C	-4.884984	-0.960398	-0.238209
C	-1.086612	3.792061	0.393442
C	-1.932026	4.713943	-0.046665
H	-1.012051	0.131318	-1.068694
H	-1.129500	-1.866736	0.479023
H	-1.227744	-0.767081	1.838970
H	1.095462	1.249843	1.722257
H	-3.159846	-2.107780	-1.077034
H	-3.415092	0.640684	2.081580
H	0.274765	2.536067	-0.648041
H	-1.382104	2.456693	-1.255393
H	3.270345	-1.926545	-1.362993
H	3.498043	0.819457	1.925554
H	-5.755941	-1.238864	-0.811521
H	-0.547631	3.950438	1.323298
H	-2.100142	5.633351	0.499549
H	-2.485341	4.590311	-0.970595

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	C9	1.734942
Cl2	C16	1.727967
O3	C13	1.417275
O3	C6	1.398456
N4	C7	1.441958
N4	C11	1.368174
N4	C12	1.350994
N5	C17	1.366319
N5	C12	1.306710
C6	C7	1.528299
C6	C8	1.513888
C6	H20	1.099271
C7	H22	1.091077
C7	H21	1.089247
C8	C10	1.391422
C8	C9	1.391358
C9	C14	1.385757
C10	C15	1.384296
C10	H23	1.082076
C11	C17	1.363789
C11	H24	1.077972
C12	H25	1.078947
C13	C18	1.491020
C13	H26	1.098584
C13	H27	1.097096
C14	C16	1.384248
C14	H28	1.081276
C15	C16	1.384809
C15	H29	1.081241
C17	H30	1.079257
C18	C19	1.326004
C18	H31	1.086377
C19	H33	1.084015
C19	H32	1.082554

Solvation input


CPCM Dielectric	-0.02425574Eh
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	-1647.10789117	Eh
Nuclear Repulsion	1622.74317705	Eh
Electronic Energy	-3269.85106822	Eh
One Electron Energy	-5481.33268356	Eh
Two Electron Energy	2211.48161535	Eh
Potential Energy	-3289.69580244	Eh
Kinetic Energy	1642.58791127	Eh
Virial Ratio	2.00275174
Dispersion correction	-0.016308644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.07366	22.99773	1.92407
y	16.79406	-16.75187	0.04219
z	4.50731	-4.71288	-0.20557
μ [Debye]			4.91960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10789117	Eh
Final Single Point Energy	-1647.12419981
CPCM Dielectric	-0.02425574	Eh
Nuclear Repulsion	1622.74317705	Eh
Dispersion correction	-0.016308644	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License