imazalil_CONF77_octanol

Title:	imazalil_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212529
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_CONF77_octanol
Cl	0.701431	-0.232553	-3.097418
Cl	3.671636	-2.898669	0.461629
O	-0.633358	2.130724	0.367682
N	-2.233098	-0.337044	0.230902
N	-2.824108	-0.909980	2.274922
C	-0.563534	1.228642	-0.703136
C	-1.904417	0.500305	-0.895585
C	0.538743	0.237876	-0.424018
C	1.142968	-0.497049	-1.439365
C	0.940147	-0.032500	0.881044
C	-1.951335	-1.669619	0.358824
C	-2.743946	0.070429	1.414814
C	-1.177585	3.394682	0.036301
C	2.107643	-1.459474	-1.186092
C	1.898612	-0.989047	1.167236
C	2.474286	-1.697327	0.126656
C	-2.328689	-2.004579	1.625316
C	-1.123990	4.261571	1.248931
C	-2.154372	4.964226	1.699602
H	-0.350822	1.763312	-1.638554
H	-2.705045	1.224861	-1.051000
H	-1.869719	-0.118247	-1.791056
H	0.496147	0.511708	1.702514
H	-1.527365	-2.248693	-0.445041
H	-3.053612	1.089762	1.587109
H	-0.587513	3.850098	-0.771653
H	-2.209491	3.315900	-0.326975
H	2.560673	-2.009683	-1.998973
H	2.185234	-1.178705	2.192272
H	-2.271456	-2.973049	2.097922
H	-0.161163	4.330044	1.746388
H	-2.061309	5.610703	2.562895
H	-3.131300	4.917165	1.232144

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	1.736103
Cl2	C16	1.728895
O3	C13	1.415481
O3	C6	1.401884
N4	C7	1.441582
N4	C11	1.368032
N4	C12	1.352275
N5	C17	1.365861
N5	C12	1.306680
C6	C7	1.538011
C6	C8	1.508157
C6	H20	1.098237
C7	H21	1.090936
C7	H22	1.088889
C8	C10	1.391911
C8	C9	1.391450
C9	C14	1.386004
C10	C15	1.384031
C10	H23	1.080792
C11	C17	1.363303
C11	H24	1.077625
C12	H25	1.079175
C13	C18	1.491590
C13	H26	1.099263
C13	H27	1.096816
C14	C16	1.383585
C14	H28	1.081084
C15	C16	1.384149
C15	H29	1.081120
C17	H30	1.079151
C18	C19	1.326090
C18	H31	1.085904
C19	H33	1.084030
C19	H32	1.082529

Solvation input


CPCM Dielectric	-0.02514667Eh
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	-1647.10475743	Eh
Nuclear Repulsion	1670.06655370	Eh
Electronic Energy	-3317.17131114	Eh
One Electron Energy	-5576.42495577	Eh
Two Electron Energy	2259.25364463	Eh
Potential Energy	-3289.69558677	Eh
Kinetic Energy	1642.59082933	Eh
Virial Ratio	2.00274805
Dispersion correction	-0.018030423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.72310	19.70263	-0.02047
y	21.20830	-19.74585	1.46244
z	8.35240	-10.22844	-1.87604
μ [Debye]			6.04642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.10475743	Eh
Final Single Point Energy	-1647.12278786
CPCM Dielectric	-0.02514667	Eh
Nuclear Repulsion	1670.0665537	Eh
Dispersion correction	-0.018030423	Eh

Report data

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