imazalil_CONF22_octanol

Title:	imazalil_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437133
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_CONF22_octanol
Cl	0.191303	-0.231845	-3.184434
Cl	3.796936	-2.343414	0.157820
O	-1.234859	2.055363	0.314240
N	-2.388195	-0.643758	0.445427
N	-2.665566	-1.269564	2.539398
C	-1.070557	1.111842	-0.707015
C	-2.307714	0.210674	-0.713588
C	0.187236	0.290322	-0.518466
C	0.806884	-0.379154	-1.567809
C	0.723982	0.114130	0.753392
C	-1.943788	-1.934559	0.527769
C	-2.801602	-0.291204	1.683798
C	-0.416464	3.203577	0.172627
C	1.916305	-1.188766	-1.379459
C	1.829841	-0.686902	0.976464
C	2.416763	-1.334252	-0.097575
C	-2.128165	-2.303902	1.827066
C	-0.720131	4.140693	1.292119
C	0.202224	4.640100	2.103631
H	-1.043916	1.612659	-1.684261
H	-3.202028	0.831627	-0.771725
H	-2.297439	-0.417346	-1.602732
H	0.267305	0.614532	1.596918
H	-1.553446	-2.465310	-0.325262
H	-3.201702	0.687600	1.898865
H	0.648755	2.943776	0.170390
H	-0.630574	3.690666	-0.788749
H	2.376348	-1.695024	-2.216733
H	2.221090	-0.806854	1.977206
H	-1.906136	-3.257103	2.282014
H	-1.759230	4.435668	1.404128
H	-0.053425	5.346486	2.883171
H	1.248376	4.369202	2.018997

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	1.736121
Cl2	C16	1.728731
O3	C6	1.400067
O3	C13	1.417117
N4	C7	1.442167
N4	C12	1.352317
N4	C11	1.367642
N5	C12	1.306807
N5	C17	1.366042
C6	C7	1.530590
C6	H20	1.098425
C6	C8	1.514097
C7	H21	1.090303
C7	H22	1.088619
C8	C10	1.391676
C8	C9	1.390425
C9	C14	1.386276
C10	H23	1.081893
C10	C15	1.383596
C11	H24	1.077834
C11	C17	1.363298
C12	H25	1.079070
C13	H27	1.098791
C13	H26	1.096446
C13	C18	1.491195
C14	C16	1.383781
C14	H28	1.081187
C15	C16	1.384594
C15	H29	1.081179
C17	H30	1.079290
C18	H31	1.085948
C18	C19	1.326159
C19	H33	1.083966
C19	H32	1.082599

Solvation input


CPCM Dielectric	-0.02362467Eh
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	-1647.10643519	Eh
Nuclear Repulsion	1678.50999012	Eh
Electronic Energy	-3325.61642531	Eh
One Electron Energy	-5593.26423756	Eh
Two Electron Energy	2267.64781224	Eh
Potential Energy	-3289.70165227	Eh
Kinetic Energy	1642.59521708	Eh
Virial Ratio	2.00274640
Dispersion correction	-0.018182558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.81316	14.08245	0.26929
y	18.45599	-17.08606	1.36993
z	10.54798	-12.34560	-1.79762
μ [Debye]			5.78540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10643519	Eh
Final Single Point Energy	-1647.12461775
CPCM Dielectric	-0.02362467	Eh
Nuclear Repulsion	1678.50999012	Eh
Dispersion correction	-0.018182558	Eh

Report data

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