imazalil_CONF6_gas

Title:	imazalil_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212601
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_CONF6_gas
Cl	-0.315871	-0.335479	-2.070949
Cl	4.080659	-1.987306	0.470628
O	-0.806364	2.498661	1.199093
N	-2.379685	-0.738218	0.667899
N	-3.329138	-2.192562	-0.693764
C	-0.977493	1.290745	0.506201
C	-2.063204	0.528075	1.273508
C	0.303578	0.489087	0.442937
C	0.671842	-0.279911	-0.655637
C	1.147372	0.468796	1.550449
C	-1.737965	-1.932783	0.862143
C	-3.320450	-0.958254	-0.284031
C	-0.027065	3.463268	0.517143
C	1.830963	-1.043104	-0.657458
C	2.307581	-0.282706	1.576729
C	2.640504	-1.038622	0.463357
C	-2.342053	-2.812196	0.012580
C	-0.680474	3.950074	-0.738271
C	-0.148153	3.811406	-1.944722
H	-1.342226	1.474449	-0.511109
H	-1.745133	0.363628	2.304623
H	-2.968142	1.136777	1.308668
H	0.888835	1.065186	2.416391
H	-0.931835	-2.044969	1.567391
H	-3.977349	-0.172682	-0.628157
H	0.094583	4.286590	1.224529
H	0.975113	3.077533	0.290330
H	2.090803	-1.635587	-1.522917
H	2.945501	-0.281293	2.449151
H	-2.120863	-3.859153	-0.120188
H	-1.644749	4.436492	-0.626138
H	-0.639523	4.186109	-2.832092
H	0.806777	3.320799	-2.090759

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	1.726781
Cl2	C16	1.724558
O3	C13	1.415214
O3	C6	1.403013
N4	C7	1.438896
N4	C11	1.369862
N4	C12	1.356328
N5	C17	1.362793
N5	C12	1.300566
C6	C7	1.532708
C6	C8	1.512548
C6	H20	1.096219
C7	H21	1.091517
C7	H22	1.091177
C8	C10	1.392474
C8	C9	1.390626
C9	C14	1.387814
C10	C15	1.382581
C10	H23	1.082764
C11	C17	1.363835
C11	H24	1.076943
C12	H25	1.080307
C13	C18	1.496659
C13	H27	1.097541
C13	H26	1.092269
C14	C16	1.382607
C14	H28	1.080543
C15	C16	1.386306
C15	H29	1.080770
C17	H30	1.078272
C18	C19	1.325941
C18	H31	1.085819
C19	H33	1.083473
C19	H32	1.081329

Total SCF energy

	Value	Units
Total Energy	-1647.08187173	Eh
Nuclear Repulsion	1706.63817856	Eh
Electronic Energy	-3353.72005029	Eh
One Electron Energy	-5649.58724479	Eh
Two Electron Energy	2295.86719450	Eh
Potential Energy	-3289.71175254	Eh
Kinetic Energy	1642.62988081	Eh
Virial Ratio	2.00271028
Dispersion correction	-0.019375997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.34532	13.01400	0.66868
y	17.54452	-16.07894	1.46558
z	5.17894	-4.42886	0.75008
μ [Debye]			4.51675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08187173	Eh
Final Single Point Energy	-1647.10124773
Nuclear Repulsion	1706.63817856	Eh
Dispersion correction	-0.019375997	Eh

Report data

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