imazalil_CONF31_octanol

Title:	imazalil_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212559
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_CONF31_octanol
Cl	-0.493728	-0.972981	-2.202200
Cl	4.059153	-2.048836	0.379104
O	-0.743256	2.576576	0.326619
N	-2.372479	-0.655746	0.685236
N	-2.316847	-2.857406	0.747869
C	-0.971711	1.247427	-0.055508
C	-2.009611	0.715976	0.940172
C	0.297161	0.424028	-0.005929
C	0.587874	-0.598231	-0.902332
C	1.213080	0.655382	1.017958
C	-3.344277	-1.093344	-0.171780
C	-1.781292	-1.756595	1.202121
C	-0.061039	3.348064	-0.629592
C	1.740595	-1.363792	-0.797350
C	2.369127	-0.091765	1.152034
C	2.621195	-1.100369	0.235733
C	-3.294303	-2.454377	-0.116859
C	0.132750	4.740526	-0.138775
C	-0.251863	5.220482	1.036179
H	-1.402450	1.210370	-1.064358
H	-1.620179	0.792361	1.956562
H	-2.907616	1.331317	0.884712
H	1.021447	1.445654	1.732668
H	-3.969189	-0.413921	-0.727070
H	-0.977333	-1.690708	1.919552
H	0.922117	2.917329	-0.868768
H	-0.618138	3.371657	-1.577974
H	1.942072	-2.151066	-1.510226
H	3.060023	0.112862	1.957927
H	-3.912336	-3.160770	-0.648925
H	0.643995	5.388377	-0.843656
H	-0.060882	6.252635	1.298587
H	-0.764707	4.622288	1.777424

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	1.732038
Cl2	C16	1.728545
O3	C13	1.405330
O3	C6	1.401731
N4	C7	1.441626
N4	C11	1.367611
N4	C12	1.352235
N5	C17	1.365872
N5	C12	1.305737
C6	C7	1.533315
C6	C8	1.513433
C6	H20	1.097583
C7	H21	1.091119
C7	H22	1.090015
C8	C10	1.393118
C8	C9	1.390347
C9	C14	1.387757
C10	C15	1.382986
C10	H23	1.082619
C11	C17	1.363057
C11	H24	1.077255
C12	H25	1.079536
C13	C18	1.489096
C13	H27	1.100157
C13	H26	1.099697
C14	C16	1.382790
C14	H28	1.081011
C15	C16	1.385795
C15	H29	1.081052
C17	H30	1.078912
C18	C19	1.326198
C18	H31	1.085329
C19	H32	1.081976
C19	H33	1.081799

Solvation input


CPCM Dielectric	-0.02504012Eh
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	-1647.10558770	Eh
Nuclear Repulsion	1681.18893826	Eh
Electronic Energy	-3328.29452596	Eh
One Electron Energy	-5598.66349600	Eh
Two Electron Energy	2270.36897004	Eh
Potential Energy	-3289.69975485	Eh
Kinetic Energy	1642.59416715	Eh
Virial Ratio	2.00274652
Dispersion correction	-0.018254331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.18004	13.23940	0.05936
y	22.86913	-20.42639	2.44274
z	6.54428	-6.74695	-0.20267
μ [Debye]			6.23211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.1055877	Eh
Final Single Point Energy	-1647.12384203
CPCM Dielectric	-0.02504012	Eh
Nuclear Repulsion	1681.18893826	Eh
Dispersion correction	-0.018254331	Eh

Report data

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