imazalil_CONF66_octanol

Title:	imazalil_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437112
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_CONF66_octanol
Cl	0.443878	-1.853860	-2.004254
Cl	5.204866	-0.780676	0.194552
O	-1.103812	1.398662	0.537584
N	-2.891315	-0.847299	0.660415
N	-4.972364	-0.174783	0.919991
C	-0.750436	0.160243	-0.006052
C	-1.459533	-0.914573	0.818119
C	0.745565	-0.072091	0.023013
C	1.374139	-0.968828	-0.835178
C	1.544654	0.591741	0.948082
C	-3.623695	-1.466596	-0.315346
C	-3.747929	-0.076446	1.365490
C	-0.968739	2.487283	-0.359247
C	2.740039	-1.198192	-0.797153
C	2.912295	0.384470	1.013634
C	3.498459	-0.510442	0.134645
C	-4.906864	-1.041195	-0.133833
C	-1.453102	3.720907	0.324352
C	-0.736682	4.831848	0.433676
H	-1.104554	0.088952	-1.044507
H	-1.123033	-1.906347	0.518841
H	-1.208835	-0.796238	1.873143
H	1.091570	1.294103	1.635012
H	-3.180003	-2.144445	-1.026463
H	-3.421526	0.527837	2.197583
H	0.070765	2.613958	-0.686120
H	-1.570884	2.299034	-1.258958
H	3.199529	-1.897749	-1.481582
H	3.507654	0.916557	1.742519
H	-5.781396	-1.319698	-0.701388
H	-2.465348	3.686994	0.717252
H	-1.140823	5.718489	0.905151
H	0.275410	4.904269	0.051218

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	1.736492
Cl2	C16	1.728711
O3	C13	1.416914
O3	C6	1.397890
N4	C7	1.442011
N4	C11	1.368217
N4	C12	1.350975
N5	C12	1.306668
N5	C17	1.365835
C6	C8	1.514214
C6	H20	1.099487
C6	C7	1.528825
C7	H21	1.089227
C7	H22	1.090838
C8	C9	1.391307
C8	C10	1.391032
C9	C14	1.385546
C10	C15	1.384811
C10	H23	1.081883
C11	H24	1.077975
C11	C17	1.363978
C12	H25	1.078923
C13	H26	1.097024
C13	C18	1.491222
C13	H27	1.098861
C14	H28	1.081182
C14	C16	1.384359
C15	H29	1.081130
C15	C16	1.384586
C17	H30	1.079115
C18	H31	1.086353
C18	C19	1.326423
C19	H33	1.084366
C19	H32	1.082474

Solvation input


CPCM Dielectric	-0.02334966Eh
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	-1647.10807539	Eh
Nuclear Repulsion	1624.04602909	Eh
Electronic Energy	-3271.15410448	Eh
One Electron Energy	-5483.91271899	Eh
Two Electron Energy	2212.75861451	Eh
Potential Energy	-3289.69262163	Eh
Kinetic Energy	1642.58454624	Eh
Virial Ratio	2.00275391
Dispersion correction	-0.016409861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.75015	21.57089	1.82074
y	16.67366	-16.59315	0.08052
z	5.62358	-5.91044	-0.28686
μ [Debye]			4.68950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10807539	Eh
Final Single Point Energy	-1647.12448525
CPCM Dielectric	-0.02334966	Eh
Nuclear Repulsion	1624.04602909	Eh
Dispersion correction	-0.016409861	Eh

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