imazalil_CONF131_octanol

Title:	imazalil_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437142
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_CONF131_octanol
Cl	0.569287	-1.781735	-2.056013
Cl	5.266054	-0.752355	0.290630
O	-0.982375	1.474067	0.454911
N	-2.822062	-0.742470	0.643793
N	-4.863070	-0.116960	1.187077
C	-0.673892	0.215726	-0.077077
C	-1.388776	-0.885163	0.714297
C	0.817532	-0.013949	-0.007778
C	1.465278	-0.911681	-0.851051
C	1.594759	0.640847	0.942783
C	-3.607758	-0.996384	-0.446399
C	-3.622954	-0.207694	1.590767
C	-1.926940	2.250244	-0.242962
C	2.828890	-1.148350	-0.774932
C	2.958168	0.424592	1.046464
C	3.564428	-0.470253	0.181093
C	-4.865283	-0.606837	-0.087469
C	-1.703181	3.704171	-0.000772
C	-0.700310	4.248809	0.674831
H	-0.991664	0.159921	-1.126109
H	-1.107668	-1.870740	0.342085
H	-1.089907	-0.837628	1.761829
H	1.129964	1.340143	1.623630
H	-3.218578	-1.432268	-1.352254
H	-3.243489	0.089997	2.556570
H	-1.872538	2.062321	-1.324155
H	-2.953350	1.998731	0.055800
H	3.304058	-1.846153	-1.450396
H	3.534992	0.949544	1.795139
H	-5.767233	-0.661046	-0.677580
H	-2.462800	4.342353	-0.441696
H	-0.630225	5.323047	0.785645
H	0.086357	3.665002	1.134345

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	1.735433
Cl2	C16	1.728326
O3	C6	1.400570
O3	C13	1.407722
N4	C12	1.350620
N4	C7	1.442096
N4	C11	1.367592
N5	C12	1.307320
N5	C17	1.365449
C6	H20	1.097525
C6	C8	1.510595
C6	C7	1.532739
C7	H21	1.090379
C7	H22	1.090369
C8	C9	1.391620
C8	C10	1.391548
C9	C14	1.386089
C10	C15	1.384341
C10	H23	1.081019
C11	H24	1.077975
C11	C17	1.364532
C12	H25	1.079532
C13	C18	1.490848
C13	H26	1.098751
C13	H27	1.098196
C14	H28	1.081187
C14	C16	1.383769
C15	H29	1.081117
C15	C16	1.384618
C17	H30	1.079205
C18	H31	1.085685
C18	C19	1.326205
C19	H32	1.082210
C19	H33	1.082048

Solvation input


CPCM Dielectric	-0.02313054Eh
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	-1647.10468675	Eh
Nuclear Repulsion	1634.96308971	Eh
Electronic Energy	-3282.06777646	Eh
One Electron Energy	-5505.71062001	Eh
Two Electron Energy	2223.64284355	Eh
Potential Energy	-3289.68741636	Eh
Kinetic Energy	1642.58272961	Eh
Virial Ratio	2.00275296
Dispersion correction	-0.017207434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.40033	23.55160	1.15126
y	15.52462	-15.71744	-0.19282
z	5.62934	-6.15240	-0.52305
μ [Debye]			3.25129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10468675	Eh
Final Single Point Energy	-1647.12189419
CPCM Dielectric	-0.02313054	Eh
Nuclear Repulsion	1634.96308971	Eh
Dispersion correction	-0.017207434	Eh

Report data

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