imazalil_CONF19_water

Title:	imazalil_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212500
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_CONF19_water
Cl	0.379443	-0.191607	-3.140482
Cl	3.736169	-2.471449	0.345011
O	-1.190766	2.054240	0.313286
N	-2.409803	-0.620920	0.356142
N	-2.700522	-1.227516	2.456967
C	-0.997033	1.112398	-0.707744
C	-2.255078	0.245560	-0.787336
C	0.223441	0.251282	-0.465678
C	0.892864	-0.398919	-1.495874
C	0.671615	0.018981	0.831459
C	-1.969934	-1.913290	0.453117
C	-2.818431	-0.254183	1.591228
C	-0.258130	3.121896	0.289615
C	1.972448	-1.237742	-1.266005
C	1.746958	-0.809889	1.096042
C	2.389616	-1.431813	0.038714
C	-2.167528	-2.271860	1.752119
C	-0.546462	4.030010	1.436385
C	-0.673945	5.345053	1.319476
H	-0.905900	1.621355	-1.676455
H	-3.131765	0.886489	-0.880355
H	-2.215427	-0.372150	-1.682716
H	0.167186	0.495981	1.661555
H	-1.575835	-2.452779	-0.392162
H	-3.214370	0.726889	1.799584
H	0.767700	2.740677	0.377634
H	-0.317660	3.665257	-0.661769
H	2.473355	-1.727140	-2.089395
H	2.072934	-0.969360	2.114173
H	-1.956371	-3.223391	2.213794
H	-0.609021	3.563133	2.414783
H	-0.834873	5.975485	2.184152
H	-0.612249	5.844563	0.359488

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	1.735314
Cl2	C16	1.728544
O3	C13	1.417836
O3	C6	1.402534
N4	C7	1.443007
N4	C11	1.368616
N4	C12	1.351632
N5	C17	1.368045
N5	C12	1.307969
C6	C7	1.529843
C6	C8	1.513167
C6	H20	1.098064
C7	H21	1.089965
C7	H22	1.088505
C8	C10	1.391901
C8	C9	1.390033
C9	C14	1.386350
C10	C15	1.383254
C10	H23	1.082145
C11	C17	1.361992
C11	H24	1.077432
C12	H25	1.078277
C13	C18	1.490935
C13	H26	1.097908
C13	H27	1.097231
C14	C16	1.383468
C14	H28	1.080921
C15	C16	1.384825
C15	H29	1.080871
C17	H30	1.078491
C18	C19	1.326370
C18	H31	1.085887
C19	H33	1.083925
C19	H32	1.082131

Solvation input


CPCM Dielectric	-0.02623316Eh
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	-1647.09639467	Eh
Nuclear Repulsion	1679.18002505	Eh
Electronic Energy	-3326.27641972	Eh
One Electron Energy	-5594.48144607	Eh
Two Electron Energy	2268.20502634	Eh
Potential Energy	-3289.69826831	Eh
Kinetic Energy	1642.60187364	Eh
Virial Ratio	2.00273622
Dispersion correction	-0.018305721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.84311	15.26995	0.42684
y	19.35984	-18.07150	1.28833
z	9.15364	-10.94338	-1.78975
μ [Debye]			5.70926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.09639467	Eh
Final Single Point Energy	-1647.11470039
CPCM Dielectric	-0.02623316	Eh
Nuclear Repulsion	1679.18002505	Eh
Dispersion correction	-0.018305721	Eh

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