imazalil_CONF46_octanol

Title:	imazalil_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212548
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_CONF46_octanol
Cl	0.720812	0.548194	-2.831770
Cl	3.911322	-2.303687	0.380658
O	-1.318472	1.829205	0.873835
N	-2.444723	-0.704084	0.209572
N	-3.276768	-1.640043	2.022389
C	-0.949427	1.199030	-0.321133
C	-2.117535	0.313157	-0.759683
C	0.313311	0.381424	-0.150301
C	1.107251	0.003229	-1.228977
C	0.680064	-0.094260	1.104816
C	-1.983510	-1.991848	0.228792
C	-3.209750	-0.545086	1.313034
C	-0.716516	3.100417	1.080430
C	2.215926	-0.815633	-1.084220
C	1.782913	-0.911651	1.284862
C	2.539642	-1.270022	0.182588
C	-2.511981	-2.553366	1.353412
C	-1.389503	4.152274	0.256187
C	-0.773223	4.892480	-0.656181
H	-0.808618	1.936734	-1.122060
H	-2.994339	0.937886	-0.931482
H	-1.881770	-0.171909	-1.705817
H	0.088495	0.176831	1.968419
H	-1.346519	-2.388672	-0.544387
H	-3.700329	0.388572	1.540213
H	-0.838362	3.316101	2.144210
H	0.360884	3.072858	0.876661
H	2.811564	-1.092220	-1.943091
H	2.039463	-1.267737	2.272985
H	-2.385984	-3.564024	1.710251
H	-2.451685	4.291045	0.438337
H	-1.302201	5.648867	-1.222836
H	0.284896	4.780924	-0.865622

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	1.736453
Cl2	C16	1.728931
O3	C13	1.421623
O3	C6	1.400451
N4	C7	1.442666
N4	C11	1.368000
N4	C12	1.352100
N5	C17	1.366231
N5	C12	1.306372
C6	C7	1.530220
C6	C8	1.513992
C6	H20	1.097961
C7	H21	1.090223
C7	H22	1.089056
C8	C9	1.391731
C8	C10	1.391439
C9	C14	1.385875
C10	C15	1.384493
C10	H23	1.081321
C11	C17	1.363581
C11	H24	1.077512
C12	H25	1.078886
C13	C18	1.496226
C13	H27	1.096846
C13	H26	1.092243
C14	C16	1.384220
C14	H28	1.081177
C15	C16	1.384224
C15	H29	1.081204
C17	H30	1.079184
C18	C19	1.326696
C18	H31	1.086585
C19	H33	1.084401
C19	H32	1.083068

Solvation input


CPCM Dielectric	-0.02281627Eh
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	-1647.10622139	Eh
Nuclear Repulsion	1676.20090287	Eh
Electronic Energy	-3323.30712426	Eh
One Electron Energy	-5588.64223038	Eh
Two Electron Energy	2265.33510612	Eh
Potential Energy	-3289.69512915	Eh
Kinetic Energy	1642.58890776	Eh
Virial Ratio	2.00275012
Dispersion correction	-0.018252974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.31057	17.94465	0.63408
y	16.71014	-15.01081	1.69934
z	6.04226	-7.40115	-1.35889
μ [Debye]			5.76063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10622139	Eh
Final Single Point Energy	-1647.12447437
CPCM Dielectric	-0.02281627	Eh
Nuclear Repulsion	1676.20090287	Eh
Dispersion correction	-0.018252974	Eh

Report data

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