imazalil_CONF39_water

Title:	imazalil_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212482
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_CONF39_water
Cl	-0.375538	-0.412835	-2.080130
Cl	4.092060	-2.050039	0.346615
O	-0.628984	2.541678	1.063312
N	-2.354323	-0.689267	0.738415
N	-3.318231	-2.151241	-0.604023
C	-0.911580	1.301894	0.451644
C	-1.987398	0.594681	1.287633
C	0.349501	0.479582	0.382315
C	0.665536	-0.334162	-0.700002
C	1.233093	0.482489	1.458946
C	-1.720202	-1.884267	0.946632
C	-3.286711	-0.903470	-0.215355
C	-1.231609	3.650999	0.434514
C	1.812199	-1.114317	-0.726471
C	2.383831	-0.285519	1.464599
C	2.661473	-1.079909	0.364106
C	-2.332708	-2.771899	0.114003
C	-0.538128	4.096780	-0.812497
C	0.603178	3.618530	-1.291408
H	-1.303961	1.455216	-0.558404
H	-1.637004	0.454677	2.310470
H	-2.881733	1.217439	1.331621
H	1.022763	1.097681	2.323786
H	-0.922099	-1.998836	1.661140
H	-3.928765	-0.112758	-0.573146
H	-2.288965	3.456965	0.209828
H	-1.228552	4.466667	1.163483
H	2.033391	-1.735625	-1.583007
H	3.050470	-0.262163	2.315043
H	-2.120845	-3.823653	0.002521
H	-1.049801	4.894280	-1.342871
H	1.027678	4.013053	-2.205183
H	1.164602	2.831085	-0.803769

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	1.730543
Cl2	C16	1.728594
O3	C6	1.411050
O3	C13	1.410368
N4	C7	1.443883
N4	C11	1.368754
N4	C12	1.350891
N5	C17	1.368223
N5	C12	1.307283
C6	C7	1.535061
C6	C8	1.507093
C6	H20	1.094380
C7	H22	1.090687
C7	H21	1.090217
C8	C10	1.392795
C8	C9	1.390492
C9	C14	1.387148
C10	C15	1.383498
C10	H23	1.081965
C11	C17	1.362470
C11	H24	1.077319
C12	H25	1.079571
C13	C18	1.494882
C13	H26	1.098242
C13	H27	1.093947
C14	C16	1.382682
C14	H28	1.081020
C15	C16	1.385361
C15	H29	1.080837
C17	H30	1.078657
C18	C19	1.326898
C18	H31	1.085869
C19	H33	1.083078
C19	H32	1.082051

Solvation input


CPCM Dielectric	-0.03066403Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.09486206	Eh
Nuclear Repulsion	1707.88935177	Eh
Electronic Energy	-3354.98421383	Eh
One Electron Energy	-5652.30698711	Eh
Two Electron Energy	2297.32277328	Eh
Potential Energy	-3289.69413214	Eh
Kinetic Energy	1642.59927008	Eh
Virial Ratio	2.00273688
Dispersion correction	-0.019457686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.72487	13.82536	0.10049
y	18.29801	-16.14421	2.15380
z	6.34385	-4.95884	1.38501
μ [Debye]			6.51374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09486206	Eh
Final Single Point Energy	-1647.11431975
CPCM Dielectric	-0.03066403	Eh
Nuclear Repulsion	1707.88935177	Eh
Dispersion correction	-0.019457686	Eh

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