imazalil_CONF45_octanol

Title:	imazalil_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212549
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_CONF45_octanol
Cl	0.755429	0.078149	-2.907978
Cl	3.723765	-2.494887	0.724602
O	-1.242467	1.987186	0.524226
N	-2.427028	-0.684708	0.232405
N	-2.347931	-2.569744	1.372416
C	-0.928101	1.132940	-0.541449
C	-2.154977	0.262418	-0.820199
C	0.276210	0.266926	-0.239411
C	1.077498	-0.273933	-1.238733
C	0.578688	-0.080035	1.074838
C	-2.996915	-0.425789	1.448832
C	-2.047492	-1.982271	0.245709
C	-0.352335	3.079721	0.704474
C	2.141450	-1.118113	-0.960589
C	1.631898	-0.921502	1.386709
C	2.407696	-1.434069	0.360138
C	-2.941091	-1.603713	2.135003
C	-0.643215	4.213965	-0.226358
C	-0.883506	5.453850	0.179574
H	-0.749087	1.704619	-1.460680
H	-3.026256	0.900373	-0.971645
H	-1.999837	-0.291616	-1.745550
H	-0.024368	0.314291	1.882115
H	-3.392203	0.541331	1.709214
H	-1.562389	-2.443066	-0.602112
H	-0.462909	3.403857	1.740984
H	0.688963	2.755297	0.582966
H	2.746515	-1.521172	-1.760654
H	1.836748	-1.175677	2.417526
H	-3.303582	-1.805648	3.131364
H	-0.621842	4.001429	-1.291809
H	-1.057537	6.256083	-0.526197
H	-0.909990	5.718565	1.230725

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	1.736107
Cl2	C16	1.729221
O3	C13	1.420724
O3	C6	1.401508
N4	C7	1.441886
N4	C11	1.368030
N4	C12	1.351996
N5	C17	1.366233
N5	C12	1.305702
C6	C7	1.529946
C6	C8	1.513794
C6	H20	1.097200
C7	H21	1.090435
C7	H22	1.089631
C8	C10	1.392525
C8	C9	1.390408
C9	C14	1.386361
C10	C15	1.383684
C10	H23	1.082065
C11	C17	1.364350
C11	H24	1.076742
C12	H25	1.080027
C13	C18	1.495851
C13	H27	1.097414
C13	H26	1.091624
C14	C16	1.383848
C14	H28	1.081048
C15	C16	1.385076
C15	H29	1.081273
C17	H30	1.079311
C18	C19	1.326588
C18	H31	1.086653
C19	H33	1.084294
C19	H32	1.082579

Solvation input


CPCM Dielectric	-0.02364837Eh
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	-1647.10466496	Eh
Nuclear Repulsion	1677.55882079	Eh
Electronic Energy	-3324.66348575	Eh
One Electron Energy	-5591.38321205	Eh
Two Electron Energy	2266.71972629	Eh
Potential Energy	-3289.69044655	Eh
Kinetic Energy	1642.58578159	Eh
Virial Ratio	2.00275108
Dispersion correction	-0.018246408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.23464	17.30398	0.06934
y	20.55117	-18.27212	2.27905
z	7.01634	-7.87640	-0.86007
μ [Debye]			6.19416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10466496	Eh
Final Single Point Energy	-1647.12291137
CPCM Dielectric	-0.02364837	Eh
Nuclear Repulsion	1677.55882079	Eh
Dispersion correction	-0.018246408	Eh

Report data

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