imazalil_CONF99_water

Title:	imazalil_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212444
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_CONF99_water
Cl	-0.363536	-0.335358	1.927783
Cl	4.180868	-1.953636	-0.321845
O	-1.427915	1.894502	0.319797
N	-2.394369	-0.717020	-0.657153
N	-3.435617	-1.877809	0.902359
C	-0.893530	1.274958	-0.816483
C	-1.983794	0.415556	-1.450470
C	0.377778	0.482954	-0.578782
C	0.682118	-0.269839	0.553379
C	1.300136	0.454946	-1.623026
C	-1.847556	-1.970965	-0.677127
C	-3.326383	-0.712646	0.318898
C	-0.608126	2.904975	0.883031
C	1.852457	-1.013376	0.640428
C	2.465014	-0.288351	-1.572998
C	2.729933	-1.019727	-0.427799
C	-2.506094	-2.671294	0.288456
C	-0.458401	4.087704	-0.020941
C	0.712812	4.538888	-0.451285
H	-0.650434	2.026789	-1.580327
H	-2.856072	1.039909	-1.645864
H	-1.631351	0.052734	-2.414951
H	1.095666	1.037291	-2.513250
H	-1.071181	-2.251470	-1.369272
H	-3.914777	0.162594	0.545476
H	-1.106511	3.199001	1.808887
H	0.380025	2.517080	1.157953
H	2.067003	-1.584218	1.533094
H	3.151232	-0.288302	-2.407928
H	-2.363553	-3.703697	0.566348
H	-1.374847	4.588270	-0.319741
H	0.787090	5.410716	-1.088329
H	1.644004	4.056826	-0.175861

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	1.728199
Cl2	C16	1.728764
O3	C13	1.417865
O3	C6	1.400191
N4	C7	1.442447
N4	C11	1.368131
N4	C12	1.349572
N5	C17	1.367665
N5	C12	1.307656
C6	C7	1.526167
C6	C8	1.516574
C6	H20	1.099001
C7	H21	1.090351
C7	H22	1.089073
C8	C10	1.393547
C8	C9	1.393237
C9	C14	1.389287
C10	C15	1.382727
C10	H23	1.083251
C11	C17	1.362528
C11	H24	1.077268
C12	H25	1.078698
C13	C18	1.496139
C13	H27	1.096580
C13	H26	1.091810
C14	C16	1.382430
C14	H28	1.081084
C15	C16	1.384404
C15	H29	1.080742
C17	H30	1.078609
C18	C19	1.326839
C18	H31	1.086150
C19	H33	1.084141
C19	H32	1.082325

Solvation input


CPCM Dielectric	-0.03147401Eh
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	-1647.09255328	Eh
Nuclear Repulsion	1718.94685227	Eh
Electronic Energy	-3366.03940554	Eh
One Electron Energy	-5674.71589987	Eh
Two Electron Energy	2308.67649432	Eh
Potential Energy	-3289.70867918	Eh
Kinetic Energy	1642.61612590	Eh
Virial Ratio	2.00272518
Dispersion correction	-0.019295523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.90180	12.19591	1.29410
y	18.20872	-16.11806	2.09066
z	-9.50281	7.06069	-2.44212
μ [Debye]			8.80853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09255328	Eh
Final Single Point Energy	-1647.1118488
CPCM Dielectric	-0.03147401	Eh
Nuclear Repulsion	1718.94685227	Eh
Dispersion correction	-0.019295523	Eh

Report data

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