imazalil_CONF19_gas

Title:	imazalil_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212631
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_CONF19_gas
Cl	0.480583	-0.098780	-3.184866
Cl	3.808501	-2.467009	0.267480
O	-1.147064	2.026138	0.298603
N	-2.404297	-0.583341	0.395067
N	-2.829801	-1.107939	2.495246
C	-0.957610	1.089351	-0.721073
C	-2.218745	0.222927	-0.781809
C	0.268109	0.231440	-0.496675
C	0.969150	-0.360756	-1.540417
C	0.691937	-0.053065	0.798386
C	-2.022273	-1.888721	0.558136
C	-2.875340	-0.165687	1.597666
C	-0.249689	3.116539	0.264086
C	2.059853	-1.188152	-1.322245
C	1.773805	-0.877025	1.047814
C	2.455091	-1.438028	-0.020055
C	-2.299311	-2.190457	1.858398
C	-0.520639	3.989893	1.442070
C	-0.764693	5.289568	1.359562
H	-0.874612	1.595568	-1.693503
H	-3.087506	0.869112	-0.919092
H	-2.161635	-0.432925	-1.650424
H	0.153161	0.372965	1.634595
H	-1.597841	-2.466611	-0.245524
H	-3.240688	0.837909	1.751158
H	0.790134	2.762393	0.299063
H	-0.363797	3.683774	-0.670016
H	2.588116	-1.629539	-2.155189
H	2.077119	-1.088398	2.063240
H	-2.147626	-3.129498	2.366381
H	-0.485411	3.505984	2.412926
H	-0.922324	5.893421	2.242376
H	-0.811943	5.803982	0.407368

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	1.735379
Cl2	C16	1.724296
O3	C13	1.412603
O3	C6	1.397570
N4	C7	1.438588
N4	C11	1.369873
N4	C12	1.357410
N5	C17	1.363393
N5	C12	1.302138
C6	C7	1.531287
C6	C8	1.512862
C6	H20	1.099438
C7	H21	1.091397
C7	H22	1.089906
C8	C10	1.392033
C8	C9	1.389803
C9	C14	1.386296
C10	C15	1.382593
C10	H23	1.082140
C11	C17	1.363259
C11	H24	1.077018
C12	H25	1.079001
C13	C18	1.491244
C13	H26	1.099034
C13	H27	1.098782
C14	C16	1.383600
C14	H28	1.080592
C15	C16	1.385359
C15	H29	1.080633
C17	H30	1.078357
C18	C19	1.324962
C18	H31	1.085343
C19	H33	1.083295
C19	H32	1.081132

Total SCF energy

	Value	Units
Total Energy	-1647.08326175	Eh
Nuclear Repulsion	1672.84806325	Eh
Electronic Energy	-3319.93132500	Eh
One Electron Energy	-5581.79833003	Eh
Two Electron Energy	2261.86700503	Eh
Potential Energy	-3289.70516280	Eh
Kinetic Energy	1642.62190105	Eh
Virial Ratio	2.00271600
Dispersion correction	-0.018076396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.47214	15.86429	0.39215
y	18.88128	-17.97619	0.90509
z	9.54886	-10.70232	-1.15346
μ [Debye]			3.85770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08326175	Eh
Final Single Point Energy	-1647.10133815
Nuclear Repulsion	1672.84806325	Eh
Dispersion correction	-0.018076396	Eh

Report data

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