imazalil_CONF45_gas

Title:	imazalil_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437165
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_CONF45_gas
Cl	0.821392	0.175880	-2.919937
Cl	3.783236	-2.466688	0.663452
O	-1.224653	1.963769	0.527766
N	-2.442186	-0.660247	0.254902
N	-2.408277	-2.513228	1.453437
C	-0.910975	1.118407	-0.541936
C	-2.142133	0.250037	-0.816202
C	0.294594	0.250641	-0.254909
C	1.124088	-0.232793	-1.260204
C	0.570002	-0.154079	1.048359
C	-3.022060	-0.356836	1.458121
C	-2.086325	-1.968369	0.317206
C	-0.343422	3.056153	0.715686
C	2.200369	-1.064681	-0.993952
C	1.632942	-0.987497	1.344262
C	2.447664	-1.433426	0.316490
C	-2.993467	-1.516305	2.176153
C	-0.617845	4.188923	-0.223805
C	-0.945275	5.410219	0.172815
H	-0.731481	1.694052	-1.459462
H	-3.002489	0.895740	-0.999928
H	-1.969835	-0.328893	-1.724263
H	-0.071798	0.183722	1.851413
H	-3.392704	0.627256	1.684963
H	-1.595086	-2.464818	-0.506711
H	-0.479932	3.387711	1.746606
H	0.700964	2.730903	0.619350
H	2.831160	-1.418924	-1.796577
H	1.818723	-1.295544	2.363122
H	-3.370657	-1.686230	3.172073
H	-0.517196	3.988568	-1.286445
H	-1.114906	6.211704	-0.532947
H	-1.052695	5.659762	1.221444

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	1.735901
Cl2	C16	1.723881
O3	C6	1.399033
O3	C13	1.416045
N4	C7	1.437328
N4	C12	1.357093
N4	C11	1.369689
N5	C17	1.363313
N5	C12	1.300594
C6	H20	1.097925
C6	C7	1.531352
C6	C8	1.512878
C7	H21	1.091284
C7	H22	1.090606
C8	C9	1.390103
C8	C10	1.392176
C9	C14	1.386113
C10	C15	1.382746
C10	H23	1.082087
C11	C17	1.364095
C11	H24	1.075765
C12	H25	1.080100
C13	H27	1.098094
C13	H26	1.091495
C13	C18	1.497037
C14	C16	1.383613
C14	H28	1.080552
C15	H29	1.080501
C15	C16	1.385258
C17	H30	1.078426
C18	H31	1.086037
C18	C19	1.325172
C19	H33	1.083251
C19	H32	1.081320

Total SCF energy

	Value	Units
Total Energy	-1647.08163907	Eh
Nuclear Repulsion	1676.09932432	Eh
Electronic Energy	-3323.18096339	Eh
One Electron Energy	-5588.36826817	Eh
Two Electron Energy	2265.18730478	Eh
Potential Energy	-3289.70630494	Eh
Kinetic Energy	1642.62466587	Eh
Virial Ratio	2.00271332
Dispersion correction	-0.018190904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.65004	17.76439	0.11435
y	20.04557	-18.36592	1.67965
z	7.18950	-7.76347	-0.57397
μ [Debye]			4.52108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08163907	Eh
Final Single Point Energy	-1647.09982997
Nuclear Repulsion	1676.09932432	Eh
Dispersion correction	-0.018190904	Eh

Report data

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