imazalil_CONF4_water

Title:	imazalil_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212481
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_CONF4_water
Cl	-0.278512	-0.156502	-2.136323
Cl	4.062711	-1.945932	0.410307
O	-0.831432	2.522495	1.205237
N	-2.396172	-0.724435	0.700714
N	-2.219359	-2.839949	0.102177
C	-1.014832	1.301369	0.529741
C	-2.070847	0.533391	1.328410
C	0.270139	0.508294	0.444096
C	0.672219	-0.188810	-0.689057
C	1.086235	0.421900	1.569923
C	-3.276083	-0.910883	-0.330435
C	-1.777368	-1.907923	0.905530
C	-0.031913	3.464979	0.502577
C	1.836636	-0.944372	-0.714891
C	2.250516	-0.323836	1.578791
C	2.613840	-1.003636	0.426862
C	-3.158015	-2.222380	-0.678510
C	-0.663699	3.908045	-0.778823
C	-0.122788	3.695792	-1.971843
H	-1.409997	1.477864	-0.476131
H	-1.720564	0.337226	2.342523
H	-2.978337	1.131646	1.403722
H	0.806282	0.953362	2.470551
H	-3.897503	-0.115401	-0.707087
H	-1.028135	-2.039294	1.671453
H	0.081028	4.311252	1.182565
H	0.971074	3.066190	0.310651
H	2.125933	-1.476166	-1.610533
H	2.859627	-0.375430	2.470222
H	-3.701567	-2.753106	-1.444203
H	-1.617346	4.421447	-0.698834
H	-0.600754	4.035229	-2.881750
H	0.822505	3.177368	-2.084230

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	1.731910
Cl2	C16	1.728416
O3	C13	1.421702
O3	C6	1.407508
N4	C7	1.442902
N4	C11	1.368311
N4	C12	1.351115
N5	C17	1.368188
N5	C12	1.307442
C6	C7	1.530631
C6	C8	1.512433
C6	H20	1.095027
C7	H21	1.090690
C7	H22	1.089550
C8	C10	1.393184
C8	C9	1.389841
C9	C14	1.388311
C10	C15	1.382661
C10	H23	1.082569
C11	C17	1.362028
C11	H24	1.077414
C12	H25	1.079466
C13	C18	1.495810
C13	H27	1.096290
C13	H26	1.091475
C14	C16	1.382446
C14	H28	1.081051
C15	C16	1.386028
C15	H29	1.080892
C17	H30	1.078612
C18	C19	1.327001
C18	H31	1.086012
C19	H33	1.083962
C19	H32	1.082405

Solvation input


CPCM Dielectric	-0.02856480Eh
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	-1647.09699202	Eh
Nuclear Repulsion	1710.27617966	Eh
Electronic Energy	-3357.37317168	Eh
One Electron Energy	-5657.14321519	Eh
Two Electron Energy	2299.77004351	Eh
Potential Energy	-3289.70028637	Eh
Kinetic Energy	1642.60329435	Eh
Virial Ratio	2.00273572
Dispersion correction	-0.019649184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.04824	14.01022	-0.03801
y	17.70315	-15.18636	2.51680
z	4.28041	-3.63103	0.64938
μ [Debye]			6.60741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09699202	Eh
Final Single Point Energy	-1647.11664121
CPCM Dielectric	-0.0285648	Eh
Nuclear Repulsion	1710.27617966	Eh
Dispersion correction	-0.019649184	Eh

Report data

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