imazalil_CONF53_octanol

Title:	imazalil_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437116
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_CONF53_octanol
Cl	0.730093	-1.129678	-2.149028
Cl	5.218241	-0.714036	0.735994
O	-1.119045	1.274245	1.055265
N	-2.878011	-0.894943	0.420744
N	-4.827952	-0.731911	-0.593081
C	-0.710824	0.241452	0.197817
C	-1.452158	-1.045630	0.578018
C	0.779930	0.023264	0.310457
C	1.513071	-0.607872	-0.690384
C	1.469320	0.414039	1.454364
C	-3.758757	-0.418102	1.350594
C	-3.569974	-1.056204	-0.729948
C	-1.852573	2.329001	0.452751
C	2.874722	-0.840144	-0.577383
C	2.828280	0.193344	1.599633
C	3.520389	-0.433046	0.577195
C	-4.958321	-0.330117	0.706033
C	-1.057130	3.082626	-0.565266
C	-1.441073	3.224175	-1.827498
H	-0.951972	0.485271	-0.844085
H	-1.117460	-1.877808	-0.041105
H	-1.236194	-1.308933	1.613681
H	0.935499	0.908178	2.254087
H	-3.466483	-0.197573	2.363556
H	-3.102524	-1.424106	-1.631602
H	-2.786744	1.963617	0.009330
H	-2.128415	2.989149	1.278224
H	3.417878	-1.328012	-1.374898
H	3.336186	0.508990	2.500403
H	-5.904573	-0.005729	1.110977
H	-0.129932	3.532865	-0.222835
H	-0.859757	3.794971	-2.540451
H	-2.359464	2.780690	-2.196033

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	1.735793
Cl2	C16	1.728257
O3	C13	1.419013
O3	C6	1.403041
N4	C7	1.442393
N4	C12	1.352372
N4	C11	1.366643
N5	C12	1.306295
N5	C17	1.366064
C6	H20	1.096886
C6	C8	1.510841
C6	C7	1.533202
C7	H21	1.089888
C7	H22	1.090214
C8	C9	1.391945
C8	C10	1.391577
C9	C14	1.385934
C10	H23	1.081062
C10	C15	1.384407
C11	H24	1.077102
C11	C17	1.364608
C12	H25	1.080204
C13	H27	1.092378
C13	H26	1.096724
C13	C18	1.495673
C14	H28	1.081233
C14	C16	1.384076
C15	C16	1.384471
C15	H29	1.081197
C17	H30	1.079166
C18	H31	1.086126
C18	C19	1.326905
C19	H33	1.084407
C19	H32	1.082607

Solvation input


CPCM Dielectric	-0.02126921Eh
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	-1647.10523068	Eh
Nuclear Repulsion	1648.62256529	Eh
Electronic Energy	-3295.72779598	Eh
One Electron Energy	-5533.35163036	Eh
Two Electron Energy	2237.62383438	Eh
Potential Energy	-3289.69463357	Eh
Kinetic Energy	1642.58940288	Eh
Virial Ratio	2.00274921
Dispersion correction	-0.017692933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.34049	24.60806	1.26757
y	12.61888	-12.17802	0.44086
z	4.02355	-3.14238	0.88118
μ [Debye]			4.08080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10523068	Eh
Final Single Point Energy	-1647.12292362
CPCM Dielectric	-0.02126921	Eh
Nuclear Repulsion	1648.62256529	Eh
Dispersion correction	-0.017692933	Eh

Report data

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