imazalil_CONF3_octanol

Title:	imazalil_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437130
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_CONF3_octanol
Cl	0.244672	0.624697	-2.925700
Cl	3.917248	-1.992551	-0.048151
O	-1.493903	1.799730	0.923547
N	-2.534861	-0.895566	0.470108
N	-2.908349	-1.903097	2.393806
C	-1.256732	1.101347	-0.270056
C	-2.436549	0.157587	-0.511406
C	0.050481	0.342346	-0.230842
C	0.790661	0.068636	-1.374604
C	0.537952	-0.153851	0.974775
C	-2.037265	-2.163518	0.348387
C	-3.040541	-0.791064	1.719870
C	-0.993001	3.127495	0.931542
C	1.980303	-0.642967	-1.337226
C	1.716782	-0.874309	1.047220
C	2.432657	-1.107688	-0.115311
C	-2.281428	-2.770167	1.544631
C	0.500840	3.206363	0.930664
C	1.203701	3.773746	-0.040533
H	-1.250955	1.797950	-1.118050
H	-3.360900	0.736127	-0.513757
H	-2.342762	-0.298167	-1.496612
H	-0.009058	0.034299	1.888662
H	-1.571398	-2.514480	-0.557465
H	-3.502887	0.115677	2.077626
H	-1.398276	3.690565	0.081072
H	-1.391451	3.581933	1.841641
H	2.540256	-0.826079	-2.243717
H	2.069886	-1.244553	1.999683
H	-2.042029	-3.781818	1.834149
H	1.012738	2.777932	1.787223
H	2.283947	3.834429	0.002629
H	0.728287	4.207363	-0.913240

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	1.735859
Cl2	C16	1.729596
O3	C13	1.419129
O3	C6	1.403096
N4	C11	1.367523
N4	C12	1.352234
N4	C7	1.442971
N5	C17	1.365994
N5	C12	1.307013
C6	C7	1.530000
C6	H20	1.097444
C6	C8	1.512093
C7	H21	1.090476
C7	H22	1.089559
C8	C9	1.389595
C8	C10	1.391888
C9	C14	1.386731
C10	C15	1.383455
C10	H23	1.081577
C11	C17	1.363319
C11	H24	1.077392
C12	H25	1.078857
C13	C18	1.495922
C13	H26	1.097540
C13	H27	1.092500
C14	H28	1.081112
C14	C16	1.383353
C15	H29	1.081179
C15	C16	1.385071
C17	H30	1.079153
C18	C19	1.326334
C18	H31	1.085949
C19	H32	1.082810
C19	H33	1.084278

Solvation input


CPCM Dielectric	-0.02350581Eh
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	-1647.10499913	Eh
Nuclear Repulsion	1702.00842385	Eh
Electronic Energy	-3349.11342298	Eh
One Electron Energy	-5640.39208343	Eh
Two Electron Energy	2291.27866045	Eh
Potential Energy	-3289.70661589	Eh
Kinetic Energy	1642.60161677	Eh
Virial Ratio	2.00274162
Dispersion correction	-0.019454768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.54320	13.71402	0.17081
y	13.46936	-11.78222	1.68714
z	8.48630	-9.99982	-1.51352
μ [Debye]			5.77742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10499913	Eh
Final Single Point Energy	-1647.12445389
CPCM Dielectric	-0.02350581	Eh
Nuclear Repulsion	1702.00842385	Eh
Dispersion correction	-0.019454768	Eh

Report data

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