imazalil_CONF9_octanol

Title:	imazalil_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437104
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF9_octanol
Cl	0.922615	0.306385	-2.792805
Cl	3.773785	-2.473068	0.777868
O	-1.215238	1.976505	0.676197
N	-2.415516	-0.643421	0.141445
N	-2.450048	-2.604112	1.148637
C	-0.856582	1.197803	-0.435291
C	-2.074119	0.362203	-0.833572
C	0.330091	0.305480	-0.140361
C	1.176846	-0.160722	-1.140676
C	0.577305	-0.132724	1.157724
C	-3.049836	-0.452918	1.338354
C	-2.069876	-1.949693	0.084817
C	-0.345797	3.053864	0.943349
C	2.238125	-1.012444	-0.876379
C	1.626842	-0.984231	1.455137
C	2.452294	-1.414964	0.430021
C	-3.063612	-1.676476	1.941975
C	-0.584684	4.264648	0.097747
C	-1.596934	4.459295	-0.736938
H	-0.627776	1.839797	-1.294673
H	-2.930153	1.018464	-0.994204
H	-1.872839	-0.136005	-1.781350
H	-0.064207	0.200028	1.962959
H	-3.436563	0.504264	1.644222
H	-1.548982	-2.365716	-0.764767
H	-0.485066	3.318354	1.996098
H	0.706827	2.754776	0.851895
H	2.882632	-1.351638	-1.675332
H	1.793715	-1.306527	2.473582
H	-3.488486	-1.937051	2.899283
H	0.163568	5.042308	0.221629
H	-1.680027	5.380537	-1.299019
H	-2.379503	3.727590	-0.896780

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	1.735613
Cl2	C16	1.728271
O3	C6	1.403715
O3	C13	1.409965
N4	C7	1.441697
N4	C12	1.352413
N4	C11	1.367934
N5	C17	1.366146
N5	C12	1.305568
C6	H20	1.096834
C6	C7	1.529461
C6	C8	1.513743
C7	H21	1.090539
C7	H22	1.089499
C8	C9	1.391031
C8	C10	1.392179
C9	C14	1.386217
C10	H23	1.081973
C10	C15	1.383852
C11	C17	1.364420
C11	H24	1.076713
C12	H25	1.079907
C13	H27	1.098105
C13	H26	1.094363
C13	C18	1.496031
C14	C16	1.383680
C14	H28	1.081096
C15	H29	1.081181
C15	C16	1.384834
C17	H30	1.079285
C18	H31	1.086270
C18	C19	1.326362
C19	H33	1.083216
C19	H32	1.082371

Solvation input


CPCM Dielectric	-0.02331740Eh
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	-1647.10620813	Eh
Nuclear Repulsion	1687.94532502	Eh
Electronic Energy	-3335.05153315	Eh
One Electron Energy	-5612.17146040	Eh
Two Electron Energy	2277.11992725	Eh
Potential Energy	-3289.69059872	Eh
Kinetic Energy	1642.58439059	Eh
Virial Ratio	2.00275287
Dispersion correction	-0.018762232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.61572	18.83817	0.22245
y	18.69973	-16.39024	2.30949
z	5.84816	-6.44961	-0.60145
μ [Debye]			6.09235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10620813	Eh
Final Single Point Energy	-1647.12497036
CPCM Dielectric	-0.0233174	Eh
Nuclear Repulsion	1687.94532502	Eh
Dispersion correction	-0.018762232	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License