imazalil_CONF7_octanol

Title:	imazalil_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212533
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_CONF7_octanol
Cl	0.662523	-1.066279	-2.195543
Cl	5.289026	-0.862704	0.488140
O	-1.012557	1.239609	1.171688
N	-2.828833	-0.830977	0.470251
N	-4.882461	-0.151042	0.886171
C	-0.637083	0.239741	0.267023
C	-1.411424	-1.024085	0.645773
C	0.852211	-0.024196	0.305010
C	1.525564	-0.622259	-0.756244
C	1.600585	0.299021	1.432215
C	-3.512910	-0.917628	-0.710946
C	-3.693748	-0.351403	1.390321
C	-1.023520	2.553978	0.636365
C	2.885105	-0.886754	-0.717337
C	2.960632	0.048268	1.503469
C	3.591578	-0.543713	0.422711
C	-4.780417	-0.500021	-0.430762
C	-2.159525	2.755368	-0.315830
C	-2.009828	3.175020	-1.565414
H	-0.924073	0.520312	-0.755156
H	-1.089784	-1.869641	0.038945
H	-1.214162	-1.282813	1.687074
H	1.112209	0.765125	2.277281
H	-3.054198	-1.271853	-1.619699
H	-3.402031	-0.179690	2.414910
H	-1.132569	3.217573	1.496996
H	-0.068056	2.801486	0.157595
H	3.380194	-1.349323	-1.560072
H	3.515974	0.314038	2.392241
H	-5.621842	-0.441702	-1.104227
H	-3.152291	2.545088	0.070942
H	-2.860392	3.329362	-2.216770
H	-1.033263	3.389219	-1.984320

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	1.735965
Cl2	C16	1.728400
O3	C13	1.419245
O3	C6	1.399691
N4	C7	1.441231
N4	C11	1.367734
N4	C12	1.350777
N5	C17	1.366203
N5	C12	1.306656
C6	C7	1.529808
C6	C8	1.512978
C6	H20	1.098150
C7	H22	1.090945
C7	H21	1.089338
C8	C9	1.391885
C8	C10	1.391087
C9	C14	1.385577
C10	C15	1.384804
C10	H23	1.081619
C11	C17	1.363625
C11	H24	1.077833
C12	H25	1.079058
C13	C18	1.495908
C13	H27	1.096992
C13	H26	1.092216
C14	C16	1.384374
C14	H28	1.081335
C15	C16	1.384403
C15	H29	1.081182
C17	H30	1.079330
C18	C19	1.326641
C18	H31	1.085999
C19	H33	1.083994
C19	H32	1.082379

Solvation input


CPCM Dielectric	-0.02191613Eh
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	-1647.10759194	Eh
Nuclear Repulsion	1650.66089494	Eh
Electronic Energy	-3297.76848688	Eh
One Electron Energy	-5537.39883259	Eh
Two Electron Energy	2239.63034570	Eh
Potential Energy	-3289.70133596	Eh
Kinetic Energy	1642.59374402	Eh
Virial Ratio	2.00274800
Dispersion correction	-0.017949530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.67484	24.37426	1.69942
y	12.48588	-12.36845	0.11743
z	3.39753	-3.60290	-0.20537
μ [Debye]			4.36124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10759194	Eh
Final Single Point Energy	-1647.12554147
CPCM Dielectric	-0.02191613	Eh
Nuclear Repulsion	1650.66089494	Eh
Dispersion correction	-0.017949530	Eh

Report data

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