imazalil_CONF34_gas

Title:	imazalil_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437167
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
imazalil_CONF34_gas
Cl	0.575283	0.704509	-2.870654
Cl	3.986999	-1.495383	0.611172
O	-1.779662	1.884017	0.635332
N	-2.478088	-0.914657	0.239363
N	-2.110770	-2.789605	1.344743
C	-1.316552	1.159025	-0.470951
C	-2.357737	0.083783	-0.788418
C	0.034402	0.529517	-0.213807
C	0.946627	0.273874	-1.231089
C	0.380422	0.118190	1.070663
C	-3.103713	-0.782021	1.450377
C	-1.892459	-2.138655	0.239758
C	-1.116306	3.115588	0.847984
C	2.164825	-0.343698	-0.993034
C	1.585574	-0.504649	1.338102
C	2.475286	-0.726675	0.299711
C	-2.866211	-1.952245	2.110579
C	-1.445319	4.127484	-0.204479
C	-0.538577	4.720968	-0.968160
H	-1.254188	1.806818	-1.354763
H	-3.326790	0.558435	-0.951767
H	-2.078459	-0.411304	-1.719287
H	-0.317486	0.281485	1.881501
H	-3.645620	0.106678	1.722475
H	-1.320404	-2.495886	-0.604011
H	-1.458056	3.464404	1.824739
H	-0.029613	2.980215	0.913603
H	2.855704	-0.523636	-1.804157
H	1.825328	-0.823454	2.342365
H	-3.206981	-2.237102	3.093378
H	-2.496020	4.373075	-0.323046
H	-0.811361	5.464887	-1.703859
H	0.516951	4.494568	-0.877863

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	1.735372
Cl2	C16	1.724296
O3	C6	1.401409
O3	C13	1.414931
N4	C7	1.437950
N4	C12	1.356883
N4	C11	1.369509
N5	C17	1.363220
N5	C12	1.300918
C6	H20	1.097565
C6	C7	1.530032
C6	C8	1.512442
C7	H21	1.091348
C7	H22	1.090699
C8	C9	1.390097
C8	C10	1.392402
C9	C14	1.386388
C10	H23	1.082220
C10	C15	1.382694
C11	C17	1.364441
C11	H24	1.075865
C12	H25	1.080188
C13	H27	1.097057
C13	C18	1.496617
C13	H26	1.092024
C14	C16	1.383563
C14	H28	1.080561
C15	H29	1.080584
C15	C16	1.385330
C17	H30	1.078500
C18	H31	1.085516
C18	C19	1.325750
C19	H33	1.083305
C19	H32	1.081240

Total SCF energy

	Value	Units
Total Energy	-1647.08427769	Eh
Nuclear Repulsion	1689.24967956	Eh
Electronic Energy	-3336.33395725	Eh
One Electron Energy	-5614.80209887	Eh
Two Electron Energy	2278.46814162	Eh
Potential Energy	-3289.71251135	Eh
Kinetic Energy	1642.62823366	Eh
Virial Ratio	2.00271275
Dispersion correction	-0.018786784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.93379	18.71717	-0.21662
y	14.95228	-13.19454	1.75774
z	5.88285	-6.42931	-0.54646
μ [Debye]			4.71105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08427769	Eh
Final Single Point Energy	-1647.10306447
Nuclear Repulsion	1689.24967956	Eh
Dispersion correction	-0.018786784	Eh

Report data

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