imazalil_CONF88_octanol

Title:	imazalil_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437105
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_CONF88_octanol
Cl	0.865134	-0.367232	-3.032715
Cl	3.699749	-2.772684	0.809801
O	-0.685541	2.151084	0.221248
N	-2.240109	-0.357601	0.150044
N	-2.357006	-2.085057	1.513522
C	-0.552553	1.187725	-0.788200
C	-1.868618	0.421995	-1.003121
C	0.549276	0.234343	-0.399330
C	1.223272	-0.535543	-1.342706
C	0.882391	0.037118	0.937883
C	-2.772275	0.107759	1.320869
C	-2.000437	-1.676673	0.325948
C	-1.246235	3.377089	-0.209741
C	2.194804	-1.458593	-0.989565
C	1.844706	-0.880392	1.322809
C	2.494512	-1.621861	0.351193
C	-2.841572	-0.976024	2.146241
C	-1.278313	4.311854	0.952175
C	-2.354204	4.992194	1.321454
H	-0.302413	1.669394	-1.742893
H	-2.673730	1.115996	-1.246355
H	-1.771819	-0.248341	-1.856501
H	0.379256	0.608932	1.704927
H	-3.060293	1.135848	1.461022
H	-1.572556	-2.287607	-0.455103
H	-0.628695	3.803197	-1.012993
H	-2.256024	3.247378	-0.617648
H	2.704434	-2.036641	-1.747878
H	2.078715	-1.013751	2.369867
H	-3.218765	-1.014792	3.156779
H	-0.341185	4.448530	1.481676
H	-2.324194	5.693010	2.145915
H	-3.304604	4.883110	0.813613

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	1.735719
Cl2	C16	1.728384
O3	C13	1.415351
O3	C6	1.401689
N4	C7	1.440682
N4	C11	1.367696
N4	C12	1.352160
N5	C17	1.365684
N5	C12	1.305470
C6	C8	1.508040
C6	H20	1.098187
C6	C7	1.537713
C7	H21	1.090415
C7	H22	1.089485
C8	C10	1.392121
C8	C9	1.391745
C9	C14	1.385859
C10	H23	1.080959
C10	C15	1.384212
C11	C17	1.364048
C11	H24	1.076831
C12	H25	1.079983
C13	H26	1.099153
C13	C18	1.491598
C13	H27	1.096762
C14	C16	1.383515
C14	H28	1.081157
C15	C16	1.384219
C15	H29	1.081145
C17	H30	1.079335
C18	C19	1.325432
C18	H31	1.085016
C19	H32	1.082488
C19	H33	1.083080

Solvation input


CPCM Dielectric	-0.02523302Eh
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	-1647.10502185	Eh
Nuclear Repulsion	1669.88724902	Eh
Electronic Energy	-3316.99227087	Eh
One Electron Energy	-5576.17730849	Eh
Two Electron Energy	2259.18503762	Eh
Potential Energy	-3289.70466146	Eh
Kinetic Energy	1642.59963962	Eh
Virial Ratio	2.00274284
Dispersion correction	-0.017996817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.49263	21.06145	-0.43118
y	23.02215	-20.66068	2.36147
z	7.17802	-8.58393	-1.40591
μ [Debye]			7.07107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10502185	Eh
Final Single Point Energy	-1647.12301866
CPCM Dielectric	-0.02523302	Eh
Nuclear Repulsion	1669.88724902	Eh
Dispersion correction	-0.017996817	Eh

Report data

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