imazalil_CONF21_octanol

Title:	imazalil_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212567
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_CONF21_octanol
Cl	0.631995	-0.333841	-3.169139
Cl	3.894490	-2.171998	0.651276
O	-1.251626	2.047054	0.027568
N	-2.400323	-0.595249	0.243808
N	-2.234562	-2.168706	1.779019
C	-0.957265	1.052942	-0.911994
C	-2.163616	0.115908	-0.988377
C	0.293424	0.283226	-0.545159
C	1.057116	-0.397282	-1.487420
C	0.680987	0.172550	0.787433
C	-3.014936	-0.109086	1.364863
C	-1.945744	-1.831396	0.551038
C	-0.433072	3.187255	-0.056450
C	2.165519	-1.153262	-1.138438
C	1.781633	-0.573886	1.169875
C	2.515979	-1.232438	0.197911
C	-2.906014	-1.097722	2.298330
C	-0.668500	4.090563	1.103329
C	-1.458579	3.848373	2.140989
H	-0.841741	1.493497	-1.911377
H	-3.052841	0.690110	-1.249726
H	-2.008898	-0.612096	-1.784188
H	0.108644	0.680606	1.552651
H	-3.477115	0.862838	1.394500
H	-1.415925	-2.439548	-0.167173
H	0.633568	2.921221	-0.081824
H	-0.627653	3.734024	-0.990837
H	2.739862	-1.668779	-1.895635
H	2.055043	-0.642287	2.213617
H	-3.280451	-1.094212	3.310558
H	-0.116654	5.024030	1.054135
H	-1.556679	4.572718	2.939378
H	-2.028749	2.934411	2.246407

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	1.735780
Cl2	C16	1.728758
O3	C13	1.406111
O3	C6	1.399173
N4	C7	1.442239
N4	C11	1.367797
N4	C12	1.352439
N5	C17	1.366579
N5	C12	1.305807
C6	C7	1.529428
C6	C8	1.513689
C6	H20	1.098272
C7	H21	1.090290
C7	H22	1.089607
C8	C10	1.392213
C8	C9	1.390745
C9	C14	1.386309
C10	C15	1.383781
C10	H23	1.082246
C11	C17	1.364048
C11	H24	1.076626
C12	H25	1.079993
C13	C18	1.488784
C13	H27	1.099953
C13	H26	1.099608
C14	C16	1.383806
C14	H28	1.081191
C15	C16	1.384799
C15	H29	1.081124
C17	H30	1.079269
C18	C19	1.326506
C18	H31	1.085502
C19	H32	1.082462
C19	H33	1.082374

Solvation input


CPCM Dielectric	-0.02363321Eh
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	-1647.10699365	Eh
Nuclear Repulsion	1687.50794663	Eh
Electronic Energy	-3334.61494028	Eh
One Electron Energy	-5611.22967446	Eh
Two Electron Energy	2276.61473418	Eh
Potential Energy	-3289.69524769	Eh
Kinetic Energy	1642.58825404	Eh
Virial Ratio	2.00275099
Dispersion correction	-0.018811736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.25927	18.26943	0.01016
y	18.88368	-16.85070	2.03298
z	9.60903	-11.09198	-1.48295
μ [Debye]			6.39617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10699365	Eh
Final Single Point Energy	-1647.12580539
CPCM Dielectric	-0.02363321	Eh
Nuclear Repulsion	1687.50794663	Eh
Dispersion correction	-0.018811736	Eh

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