imazalil_CONF37_gas

Title:	imazalil_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212617
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_CONF37_gas
Cl	0.882236	0.326975	-2.734556
Cl	3.704851	-2.659536	0.686407
O	-1.029636	1.964408	0.868955
N	-2.358932	-0.587590	0.168007
N	-2.392644	-2.593484	1.089066
C	-0.767184	1.249373	-0.310379
C	-2.007726	0.457361	-0.754544
C	0.385045	0.310570	-0.061982
C	1.169539	-0.180724	-1.099497
C	0.655444	-0.159333	1.219715
C	-2.972381	-0.448613	1.384314
C	-2.023996	-1.897661	0.053706
C	-1.565801	3.255229	0.682428
C	2.194871	-1.088048	-0.885473
C	1.666855	-1.071051	1.461848
C	2.434978	-1.527569	0.404069
C	-2.985272	-1.699397	1.929604
C	-0.575624	4.209193	0.089774
C	-0.807840	4.942171	-0.990185
H	-0.505085	1.933538	-1.127676
H	-2.858380	1.130883	-0.882241
H	-1.817490	0.006928	-1.729379
H	0.055374	0.188810	2.048164
H	-3.339727	0.497410	1.741576
H	-1.511787	-2.279465	-0.817382
H	-2.480319	3.239500	0.072404
H	-1.858035	3.592831	1.679660
H	2.792339	-1.444787	-1.712038
H	1.850179	-1.428773	2.464856
H	-3.397267	-2.002618	2.879032
H	0.376219	4.288786	0.605667
H	-0.076118	5.639910	-1.373611
H	-1.745104	4.879750	-1.530853

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	1.736007
Cl2	C16	1.724425
O3	C13	1.410136
O3	C6	1.403918
N4	C7	1.437487
N4	C11	1.369320
N4	C12	1.357031
N5	C17	1.362756
N5	C12	1.300785
C6	C7	1.537371
C6	C8	1.506879
C6	H20	1.097612
C7	H21	1.092497
C7	H22	1.090588
C8	C10	1.391644
C8	C9	1.390409
C9	C14	1.385767
C10	C15	1.383044
C10	H23	1.080562
C11	C17	1.364539
C11	H24	1.075890
C12	H25	1.080244
C13	C18	1.497243
C13	H26	1.099418
C13	H27	1.092633
C14	C16	1.383383
C14	H28	1.080482
C15	C16	1.384673
C15	H29	1.080554
C17	H30	1.078469
C18	C19	1.325705
C18	H31	1.085581
C19	H33	1.083828
C19	H32	1.081329

Total SCF energy

	Value	Units
Total Energy	-1647.08124634	Eh
Nuclear Repulsion	1681.97674923	Eh
Electronic Energy	-3329.05799557	Eh
One Electron Energy	-5600.31123040	Eh
Two Electron Energy	2271.25323483	Eh
Potential Energy	-3289.70459679	Eh
Kinetic Energy	1642.62335046	Eh
Virial Ratio	2.00271389
Dispersion correction	-0.018411388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.90486	19.61686	-0.28801
y	20.29767	-18.30010	1.99757
z	4.98778	-5.49157	-0.50380
μ [Debye]			5.28734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08124634	Eh
Final Single Point Energy	-1647.09965773
Nuclear Repulsion	1681.97674923	Eh
Dispersion correction	-0.018411388	Eh

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