imazalil_CONF55_gas

Title:	imazalil_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212606
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_CONF55_gas
Cl	0.816004	-1.166832	-2.072366
Cl	5.258929	-0.868359	0.889364
O	-0.971977	1.389679	1.036316
N	-2.821991	-0.754968	0.363690
N	-4.694894	-0.363325	-0.736315
C	-0.611621	0.320698	0.207483
C	-1.408267	-0.937359	0.578499
C	0.864714	0.042944	0.360096
C	1.588753	-0.642702	-0.610410
C	1.550101	0.436972	1.504951
C	-3.764425	-0.433865	1.300593
C	-3.437704	-0.690702	-0.842106
C	-1.891267	2.334417	0.509327
C	2.937051	-0.926983	-0.463663
C	2.895040	0.162640	1.681147
C	3.581648	-0.520074	0.690987
C	-4.913236	-0.203024	0.599404
C	-1.447976	2.943335	-0.783002
C	-2.185818	2.914479	-1.885297
H	-0.812838	0.558054	-0.844557
H	-1.063735	-1.789492	-0.008975
H	-1.242456	-1.180617	1.628501
H	1.019165	0.981495	2.272919
H	-3.537524	-0.398694	2.352508
H	-2.913784	-0.900059	-1.763590
H	-2.893341	1.907956	0.393920
H	-1.960527	3.107125	1.278531
H	3.472980	-1.454113	-1.239878
H	3.405400	0.480448	2.579305
H	-5.883925	0.062660	0.986795
H	-0.479771	3.435171	-0.787500
H	-1.858949	3.384825	-2.802666
H	-3.148190	2.415494	-1.907521

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	1.734696
Cl2	C16	1.724508
O3	C13	1.419627
O3	C6	1.399836
N4	C7	1.441536
N4	C11	1.367142
N4	C12	1.355425
N5	C17	1.362907
N5	C12	1.303416
C6	C7	1.534603
C6	C8	1.509968
C6	H20	1.097094
C7	H21	1.090852
C7	H22	1.090492
C8	C9	1.391483
C8	C10	1.391297
C9	C14	1.385734
C10	C15	1.383895
C10	H23	1.080821
C11	C17	1.365548
C11	H24	1.076683
C12	H25	1.080488
C13	C18	1.495795
C13	H26	1.095144
C13	H27	1.092497
C14	C16	1.383581
C14	H28	1.080553
C15	C16	1.384899
C15	H29	1.080813
C17	H30	1.078377
C18	C19	1.326762
C18	H31	1.085976
C19	H33	1.084269
C19	H32	1.081496

Total SCF energy

	Value	Units
Total Energy	-1647.08282702	Eh
Nuclear Repulsion	1653.31113893	Eh
Electronic Energy	-3300.39396595	Eh
One Electron Energy	-5542.70471153	Eh
Two Electron Energy	2242.31074558	Eh
Potential Energy	-3289.69795182	Eh
Kinetic Energy	1642.61512480	Eh
Virial Ratio	2.00271987
Dispersion correction	-0.018148077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.05380	25.80965	0.75585
y	12.60258	-12.35975	0.24283
z	3.40291	-2.75376	0.64915
μ [Debye]			2.60664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08282702	Eh
Final Single Point Energy	-1647.1009751
Nuclear Repulsion	1653.31113893	Eh
Dispersion correction	-0.018148077	Eh

Report data

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