imazalil_CONF20_gas

Title:	imazalil_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437175
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_CONF20_gas
Cl	0.432907	0.813150	-2.873612
Cl	3.988632	-1.624629	0.291598
O	-1.703342	1.841399	0.823984
N	-2.485619	-0.894935	0.289151
N	-2.950840	-1.914783	2.189345
C	-1.304785	1.189666	-0.350151
C	-2.383234	0.157448	-0.686376
C	0.045153	0.523735	-0.200508
C	0.889018	0.295804	-1.281409
C	0.458164	0.048782	1.041204
C	-1.878878	-2.121684	0.234165
C	-3.108482	-0.826133	1.492731
C	-1.024582	3.055432	1.084305
C	2.103315	-0.359421	-1.146076
C	1.662647	-0.609911	1.207323
C	2.481505	-0.806717	0.107448
C	-2.184027	-2.732976	1.414083
C	-1.401339	4.134241	0.117434
C	-0.532300	4.769961	-0.656327
H	-1.271351	1.895244	-1.190351
H	-3.345869	0.664674	-0.772251
H	-2.163833	-0.285236	-1.658115
H	-0.185623	0.190208	1.899345
H	-1.299233	-2.437052	-0.616993
H	-3.664787	0.046111	1.798942
H	-1.316688	3.338800	2.097942
H	0.063864	2.914921	1.087296
H	2.739533	-0.517585	-2.005086
H	1.956264	-0.974739	2.181230
H	-1.895363	-3.718648	1.742541
H	-2.455135	4.392340	0.072379
H	-0.838907	5.557307	-1.331317
H	0.524266	4.530411	-0.640342

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	1.735164
Cl2	C16	1.724623
O3	C6	1.400784
O3	C13	1.415047
N4	C11	1.369697
N4	C12	1.356944
N4	C7	1.438626
N5	C17	1.363258
N5	C12	1.302030
C6	H20	1.097677
C6	C7	1.530220
C6	C8	1.512676
C7	H21	1.091476
C7	H22	1.090130
C8	C9	1.390111
C8	C10	1.392123
C9	C14	1.386417
C10	C15	1.382842
C10	H23	1.082067
C11	C17	1.363452
C11	H24	1.076994
C12	H25	1.078912
C13	H27	1.097482
C13	C18	1.496868
C13	H26	1.092284
C14	H28	1.080596
C14	C16	1.383627
C15	H29	1.080650
C15	C16	1.385275
C17	H30	1.078314
C18	H31	1.085878
C18	C19	1.325924
C19	H33	1.083500
C19	H32	1.081450

Total SCF energy

	Value	Units
Total Energy	-1647.08395514	Eh
Nuclear Repulsion	1687.86872288	Eh
Electronic Energy	-3334.95267801	Eh
One Electron Energy	-5611.95682495	Eh
Two Electron Energy	2277.00414693	Eh
Potential Energy	-3289.70957408	Eh
Kinetic Energy	1642.62561895	Eh
Virial Ratio	2.00271415
Dispersion correction	-0.018757155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.12730	17.41404	0.28674
y	13.69775	-12.40585	1.29190
z	6.42877	-7.40697	-0.97820
μ [Debye]			4.18285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08395514	Eh
Final Single Point Energy	-1647.10271229
Nuclear Repulsion	1687.86872288	Eh
Dispersion correction	-0.018757155	Eh

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