imazalil_CONF33_octanol

Title:	imazalil_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437127
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_CONF33_octanol
Cl	-0.516373	-1.019770	-2.156991
Cl	4.051920	-2.045551	0.416478
O	-0.758154	2.578223	0.314003
N	-2.357433	-0.667436	0.699783
N	-3.360754	-2.428442	-0.165071
C	-0.978142	1.245263	-0.060457
C	-2.025227	0.715848	0.928801
C	0.293357	0.426774	0.000047
C	0.576360	-0.615887	-0.875445
C	1.216298	0.680293	1.011732
C	-1.695429	-1.765534	1.177725
C	-3.342725	-1.124908	-0.105944
C	-0.078302	3.346179	-0.647605
C	1.727812	-1.381085	-0.761140
C	2.372479	-0.065731	1.153854
C	2.616182	-1.095714	0.259609
C	-2.332430	-2.841055	0.632753
C	0.115739	4.741476	-0.164797
C	-0.272977	5.232321	1.004571
H	-1.401371	1.200416	-1.072046
H	-1.660262	0.828996	1.950610
H	-2.934089	1.310531	0.835356
H	1.028856	1.486396	1.709609
H	-0.859401	-1.690146	1.853197
H	-4.019168	-0.454345	-0.614167
H	0.904217	2.914984	-0.887378
H	-0.637521	3.365518	-1.594787
H	1.922327	-2.185564	-1.456737
H	3.069531	0.155066	1.950224
H	-2.106426	-3.885952	0.779752
H	0.631224	5.383765	-0.871711
H	-0.076839	6.266454	1.255936
H	-0.789038	4.643815	1.751578

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	1.731920
Cl2	C16	1.728624
O3	C6	1.401926
O3	C13	1.405932
N4	C7	1.440932
N4	C11	1.368392
N4	C12	1.352508
N5	C12	1.304999
N5	C17	1.365365
C6	C7	1.534698
C6	H20	1.097473
C6	C8	1.513372
C7	H21	1.090915
C7	H22	1.090142
C8	C10	1.392695
C8	C9	1.390582
C9	C14	1.387240
C10	H23	1.082575
C10	C15	1.383295
C11	H24	1.077445
C11	C17	1.363639
C12	H25	1.079593
C13	C18	1.489164
C13	H26	1.099438
C13	H27	1.100115
C14	C16	1.382956
C14	H28	1.081146
C15	C16	1.385615
C15	H29	1.081128
C17	H30	1.079118
C18	C19	1.326443
C18	H31	1.085351
C19	H32	1.082167
C19	H33	1.081979

Solvation input


CPCM Dielectric	-0.02490187Eh
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	-1647.10564460	Eh
Nuclear Repulsion	1683.87886091	Eh
Electronic Energy	-3330.98450552	Eh
One Electron Energy	-5603.89221629	Eh
Two Electron Energy	2272.90771078	Eh
Potential Energy	-3289.69711001	Eh
Kinetic Energy	1642.59146541	Eh
Virial Ratio	2.00274821
Dispersion correction	-0.018372874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.44409	12.36846	0.92437
y	22.32314	-20.23046	2.09268
z	7.61845	-7.08070	0.53774
μ [Debye]			5.97347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.1056446	Eh
Final Single Point Energy	-1647.12401747
CPCM Dielectric	-0.02490187	Eh
Nuclear Repulsion	1683.87886091	Eh
Dispersion correction	-0.018372874	Eh

Report data

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