imazalil_CONF85_octanol

Title:	imazalil_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212525
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_CONF85_octanol
Cl	0.592611	-1.959353	-1.780694
Cl	5.218993	-0.763972	0.628802
O	-1.067651	1.490963	0.403452
N	-2.890709	-0.769041	0.534405
N	-4.810169	-1.329776	-0.392023
C	-0.697298	0.211844	-0.024916
C	-1.477136	-0.794317	0.821164
C	0.789308	-0.035078	0.123795
C	1.458804	-0.998385	-0.624713
C	1.536482	0.686231	1.049409
C	-3.807445	0.153637	0.956037
C	-3.545165	-1.631384	-0.276115
C	-0.804527	2.516440	-0.538140
C	2.816447	-1.235306	-0.482093
C	2.894460	0.473949	1.216909
C	3.523581	-0.486810	0.443218
C	-4.986242	-0.213438	0.375618
C	-1.176477	3.823969	0.074390
C	-1.979988	4.707441	-0.501364
H	-0.980931	0.069729	-1.077055
H	-1.113865	-1.803503	0.633691
H	-1.315351	-0.590078	1.880412
H	1.048197	1.440076	1.653048
H	-3.553615	0.964425	1.617248
H	-3.044461	-2.465833	-0.744916
H	0.260653	2.529857	-0.806912
H	-1.368078	2.344064	-1.463399
H	3.309586	-1.987199	-1.082848
H	3.450419	1.053189	1.941191
H	-5.948815	0.264713	0.473802
H	-0.718182	4.052435	1.032012
H	-2.191896	5.663166	-0.039158
H	-2.452347	4.516442	-1.457520

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	1.734947
Cl2	C16	1.727913
O3	C13	1.416839
O3	C6	1.398859
N4	C7	1.442587
N4	C11	1.367301
N4	C12	1.352365
N5	C17	1.366194
N5	C12	1.305618
C6	C7	1.528515
C6	C8	1.514293
C6	H20	1.098927
C7	H22	1.090823
C7	H21	1.088838
C8	C9	1.391564
C8	C10	1.391157
C9	C14	1.385520
C10	C15	1.384639
C10	H23	1.082167
C11	C17	1.364255
C11	H24	1.076572
C12	H25	1.080178
C13	C18	1.491030
C13	H26	1.098648
C13	H27	1.096999
C14	C16	1.384372
C14	H28	1.081405
C15	C16	1.384720
C15	H29	1.081293
C17	H30	1.079266
C18	C19	1.325762
C18	H31	1.085942
C19	H33	1.083438
C19	H32	1.082566

Solvation input


CPCM Dielectric	-0.02375813Eh
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	-1647.10783374	Eh
Nuclear Repulsion	1622.12462333	Eh
Electronic Energy	-3269.23245707	Eh
One Electron Energy	-5480.01541952	Eh
Two Electron Energy	2210.78296244	Eh
Potential Energy	-3289.69931121	Eh
Kinetic Energy	1642.59147746	Eh
Virial Ratio	2.00274953
Dispersion correction	-0.016327798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.60285	23.39921	1.79636
y	18.71395	-17.64453	1.06942
z	3.89854	-3.23241	0.66613
μ [Debye]			5.57709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10783374	Eh
Final Single Point Energy	-1647.12416154
CPCM Dielectric	-0.02375813	Eh
Nuclear Repulsion	1622.12462333	Eh
Dispersion correction	-0.016327798	Eh

Report data

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