imazalil_CONF109_octanol

Title:	imazalil_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212579
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_CONF109_octanol
Cl	0.833505	1.451526	1.817715
Cl	3.710453	-2.564524	-0.195632
O	-0.994742	2.327943	-0.376254
N	-2.498662	-0.903499	0.322130
N	-2.294116	-3.070544	0.665415
C	-1.171340	0.957373	-0.579836
C	-2.235081	0.508697	0.430753
C	0.094708	0.135331	-0.458175
C	1.023588	0.263405	0.572260
C	0.326939	-0.860297	-1.401959
C	-3.228865	-1.521669	-0.655670
C	-1.950054	-1.880310	1.078327
C	-0.213523	2.969340	-1.349906
C	2.138966	-0.556439	0.657431
C	1.422710	-1.703266	-1.337746
C	2.324706	-1.537184	-0.301669
C	-3.093220	-2.858949	-0.421618
C	-0.085750	4.421747	-1.045552
C	-0.541138	5.041301	0.035135
H	-1.571599	0.776252	-1.589213
H	-1.915149	0.725139	1.449571
H	-3.157165	1.062418	0.252291
H	-0.375702	-0.984125	-2.216908
H	-3.779191	-0.972201	-1.401877
H	-1.315950	-1.659560	1.924014
H	0.794385	2.533960	-1.412540
H	-0.655166	2.844570	-2.350221
H	2.848661	-0.430822	1.463556
H	1.568983	-2.468763	-2.086895
H	-3.535771	-3.674779	-0.972416
H	0.444880	4.986541	-1.805642
H	-0.390052	6.105598	0.161756
H	-1.071088	4.530261	0.827772

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	1.731739
Cl2	C16	1.728284
O3	C13	1.403457
O3	C6	1.396816
N4	C7	1.440684
N4	C11	1.368000
N4	C12	1.351652
N5	C17	1.365643
N5	C12	1.305960
C6	C7	1.534322
C6	C8	1.514408
C6	H20	1.100842
C7	H22	1.090273
C7	H21	1.089584
C8	C9	1.393204
C8	C10	1.391379
C9	C14	1.386891
C10	C15	1.383992
C10	H23	1.083134
C11	C17	1.364367
C11	H24	1.077775
C12	H25	1.079817
C13	C18	1.489444
C13	H27	1.100566
C13	H26	1.099708
C14	C16	1.384281
C14	H28	1.081334
C15	C16	1.383704
C15	H29	1.081021
C17	H30	1.079263
C18	C19	1.326314
C18	H31	1.085494
C19	H32	1.082399
C19	H33	1.081796

Solvation input


CPCM Dielectric	-0.02543877Eh
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	-1647.10342353	Eh
Nuclear Repulsion	1686.79594864	Eh
Electronic Energy	-3333.89937216	Eh
One Electron Energy	-5609.91814198	Eh
Two Electron Energy	2276.01876981	Eh
Potential Energy	-3289.70000719	Eh
Kinetic Energy	1642.59658367	Eh
Virial Ratio	2.00274373
Dispersion correction	-0.018434280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.62598	17.28295	-0.34303
y	14.18840	-12.55199	1.63640
z	-9.45840	7.92342	-1.53498
μ [Debye]			5.76918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10342353	Eh
Final Single Point Energy	-1647.12185781
CPCM Dielectric	-0.02543877	Eh
Nuclear Repulsion	1686.79594864	Eh
Dispersion correction	-0.018434280	Eh

Report data

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