imazalil_CONF80_octanol

Title:	imazalil_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212527
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_CONF80_octanol
Cl	0.545650	-2.079642	-1.700421
Cl	5.228084	-0.624671	0.445429
O	-1.092815	1.524884	0.244912
N	-2.882984	-0.747191	0.576733
N	-4.796052	-1.392116	-0.308532
C	-0.720381	0.221918	-0.099634
C	-1.464417	-0.723755	0.842592
C	0.774072	0.005681	0.023422
C	1.433628	-1.011603	-0.659378
C	1.539225	0.815450	0.856149
C	-3.811300	0.190752	0.935297
C	-3.527407	-1.669531	-0.173103
C	-0.891003	2.478648	-0.766814
C	2.798364	-1.219288	-0.541394
C	2.905001	0.634611	0.996642
C	3.523222	-0.383936	0.291199
C	-4.985928	-0.229933	0.383289
C	-1.239530	3.841914	-0.280057
C	-1.647562	4.161721	0.940546
H	-1.030879	-0.001460	-1.130323
H	-1.084334	-1.739200	0.735642
H	-1.291644	-0.423231	1.877144
H	1.061672	1.615308	1.406324
H	-3.568243	1.046432	1.540605
H	-3.016070	-2.526505	-0.584860
H	0.152402	2.484377	-1.115105
H	-1.502609	2.240944	-1.649742
H	3.282712	-2.014879	-1.090137
H	3.474153	1.283192	1.647761
H	-5.953343	0.242750	0.451215
H	-1.132081	4.618559	-1.030361
H	-1.874126	5.189599	1.191393
H	-1.772650	3.433922	1.730760

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	1.735795
Cl2	C16	1.728668
O3	C13	1.404985
O3	C6	1.398263
N4	C7	1.443455
N4	C11	1.367507
N4	C12	1.352127
N5	C17	1.365774
N5	C12	1.305665
C6	C7	1.528292
C6	C8	1.515022
C6	H20	1.099376
C7	H22	1.091083
C7	H21	1.089509
C8	C9	1.391437
C8	C10	1.390906
C9	C14	1.385481
C10	C15	1.384841
C10	H23	1.081907
C11	C17	1.364346
C11	H24	1.075947
C12	H25	1.079543
C13	C18	1.488925
C13	H27	1.100058
C13	H26	1.100015
C14	C16	1.384357
C14	H28	1.081054
C15	C16	1.384661
C15	H29	1.080994
C17	H30	1.078858
C18	C19	1.326137
C18	H31	1.085209
C19	H32	1.082030
C19	H33	1.081562

Solvation input


CPCM Dielectric	-0.02332033Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1647.10812345	Eh
Nuclear Repulsion	1631.98306635	Eh
Electronic Energy	-3279.09118980	Eh
One Electron Energy	-5499.64003816	Eh
Two Electron Energy	2220.54884836	Eh
Potential Energy	-3289.69654752	Eh
Kinetic Energy	1642.58842406	Eh
Virial Ratio	2.00275157
Dispersion correction	-0.016867786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.23308	23.01686	1.78378
y	18.15072	-17.09160	1.05912
z	5.41642	-4.94930	0.46712
μ [Debye]			5.40502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10812345	Eh
Final Single Point Energy	-1647.12499124
CPCM Dielectric	-0.02332033	Eh
Nuclear Repulsion	1631.98306635	Eh
Dispersion correction	-0.016867786	Eh

Report data

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