imazalil_CONF14_water

Title:	imazalil_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437101
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_CONF14_water
Cl	0.730492	-1.216503	-2.043062
Cl	5.266272	-0.737921	0.755666
O	-1.084890	1.316190	1.069464
N	-2.848004	-0.835683	0.428937
N	-4.682877	-0.645770	-0.781998
C	-0.661588	0.249867	0.264874
C	-1.438364	-0.989558	0.701689
C	0.827530	0.011206	0.376427
C	1.542144	-0.652766	-0.616215
C	1.533975	0.428139	1.499579
C	-3.779950	-0.236442	1.229909
C	-3.435260	-1.036039	-0.770900
C	-1.045838	2.583409	0.430882
C	2.903138	-0.891868	-0.516822
C	2.894504	0.205237	1.630984
C	3.567164	-0.453569	0.615892
C	-4.907552	-0.140929	0.470075
C	-2.087735	2.700116	-0.635926
C	-1.821855	3.051803	-1.887329
H	-0.908816	0.446164	-0.787181
H	-1.076287	-1.872576	0.176203
H	-1.297551	-1.170959	1.767231
H	1.014399	0.946747	2.293393
H	-3.571279	0.043763	2.248235
H	-2.908573	-1.490762	-1.596487
H	-1.233105	3.313224	1.221179
H	-0.050157	2.796945	0.023213
H	3.430902	-1.407488	-1.306794
H	3.417338	0.543168	2.514523
H	-5.866762	0.257023	0.761099
H	-3.110344	2.489014	-0.334837
H	-2.604567	3.150285	-2.628149
H	-0.810215	3.257807	-2.217894

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	1.735647
Cl2	C16	1.728398
O3	C6	1.401283
O3	C13	1.419562
N4	C12	1.350785
N4	C7	1.444007
N4	C11	1.367176
N5	C17	1.368587
N5	C12	1.307280
C6	H20	1.098396
C6	C8	1.512242
C6	C7	1.526553
C7	H21	1.089475
C7	H22	1.090007
C8	C9	1.391715
C8	C10	1.390816
C9	C14	1.385407
C10	H23	1.081228
C10	C15	1.384916
C11	H24	1.076590
C11	C17	1.363069
C12	H25	1.079706
C13	H27	1.096892
C13	H26	1.091910
C13	C18	1.495744
C14	H28	1.080951
C14	C16	1.384225
C15	C16	1.384525
C15	H29	1.080830
C17	H30	1.078492
C18	H31	1.086714
C18	C19	1.326795
C19	H32	1.082197
C19	H33	1.084032

Solvation input


CPCM Dielectric	-0.02526246Eh
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	-1647.09760705	Eh
Nuclear Repulsion	1653.08682615	Eh
Electronic Energy	-3300.18443319	Eh
One Electron Energy	-5542.28408661	Eh
Two Electron Energy	2242.09965342	Eh
Potential Energy	-3289.70044290	Eh
Kinetic Energy	1642.60283585	Eh
Virial Ratio	2.00273637
Dispersion correction	-0.018000886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.82711	24.44005	1.61294
y	13.22384	-12.68218	0.54167
z	3.66532	-2.55204	1.11328
μ [Debye]			5.16827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09760705	Eh
Final Single Point Energy	-1647.11560793
CPCM Dielectric	-0.02526246	Eh
Nuclear Repulsion	1653.08682615	Eh
Dispersion correction	-0.018000886	Eh

Report data

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