imazalil_CONF9_gas

Title:	imazalil_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212586
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_CONF9_gas
Cl	1.028056	0.388446	-2.783039
Cl	3.778127	-2.516676	0.765116
O	-1.179580	1.961399	0.671450
N	-2.412580	-0.615295	0.140180
N	-2.472114	-2.545000	1.210124
C	-0.818850	1.190924	-0.444296
C	-2.038600	0.359890	-0.847848
C	0.361255	0.291356	-0.150794
C	1.238961	-0.133462	-1.141832
C	0.563997	-0.202284	1.135070
C	-3.063744	-0.385126	1.323213
C	-2.074414	-1.929704	0.135419
C	-0.329415	3.052371	0.919827
C	2.293906	-0.992250	-0.875474
C	1.604231	-1.064569	1.429824
C	2.469036	-1.449702	0.418546
C	-3.090647	-1.590452	1.961824
C	-0.620357	4.255111	0.074232
C	-1.700740	4.435825	-0.671643
H	-0.582102	1.839092	-1.297491
H	-2.881717	1.025825	-1.041567
H	-1.817444	-0.159944	-1.780831
H	-0.117101	0.088058	1.924110
H	-3.438129	0.586589	1.593826
H	-1.537450	-2.376375	-0.688569
H	-0.454341	3.315016	1.974896
H	0.726060	2.770039	0.803429
H	2.963879	-1.298715	-1.665951
H	1.733895	-1.441421	2.434194
H	-3.530888	-1.821185	2.918965
H	0.135239	5.033727	0.116602
H	-1.837978	5.341063	-1.245970
H	-2.489702	3.697775	-0.735508

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	1.735059
Cl2	C16	1.724025
O3	C13	1.405237
O3	C6	1.403085
N4	C7	1.437723
N4	C11	1.369876
N4	C12	1.357221
N5	C17	1.363377
N5	C12	1.300671
C6	C7	1.530118
C6	C8	1.512618
C6	H20	1.097321
C7	H21	1.091716
C7	H22	1.090685
C8	C10	1.392204
C8	C9	1.390322
C9	C14	1.386136
C10	C15	1.382932
C10	H23	1.082025
C11	C17	1.364316
C11	H24	1.075930
C12	H25	1.080186
C13	C18	1.498753
C13	H27	1.098766
C13	H26	1.094422
C14	C16	1.383626
C14	H28	1.080573
C15	C16	1.385243
C15	H29	1.080550
C17	H30	1.078503
C18	C19	1.325222
C18	H31	1.085801
C19	H33	1.082247
C19	H32	1.080806

Total SCF energy

	Value	Units
Total Energy	-1647.08315155	Eh
Nuclear Repulsion	1687.80772882	Eh
Electronic Energy	-3334.89088037	Eh
One Electron Energy	-5611.81594722	Eh
Two Electron Energy	2276.92506685	Eh
Potential Energy	-3289.70201798	Eh
Kinetic Energy	1642.61886643	Eh
Virial Ratio	2.00271779
Dispersion correction	-0.018798347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.07039	19.27208	0.20169
y	18.49382	-16.78688	1.70694
z	5.80735	-6.23673	-0.42938
μ [Debye]			4.50314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08315155	Eh
Final Single Point Energy	-1647.1019499
Nuclear Repulsion	1687.80772882	Eh
Dispersion correction	-0.018798347	Eh

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