imazalil_CONF4_gas

Title:	imazalil_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212616
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_CONF4_gas
Cl	-0.287032	-0.320433	-2.075636
Cl	4.118837	-1.929634	0.477429
O	-0.816399	2.496341	1.197503
N	-2.404423	-0.728782	0.649538
N	-2.301219	-2.849873	0.050688
C	-0.981933	1.283125	0.511935
C	-2.055987	0.512257	1.288040
C	0.305737	0.491268	0.449089
C	0.689314	-0.266646	-0.651807
C	1.145318	0.475193	1.560306
C	-3.331827	-0.901487	-0.342958
C	-1.811464	-1.934839	0.835663
C	-0.035170	3.456673	0.510994
C	1.858341	-1.015001	-0.652695
C	2.315862	-0.259558	1.586903
C	2.664001	-1.004482	0.470694
C	-3.251037	-2.216659	-0.693157
C	-0.684110	3.932239	-0.751478
C	-0.157130	3.762736	-1.956412
H	-1.353118	1.458656	-0.504411
H	-1.707355	0.305011	2.301576
H	-2.949915	1.131274	1.374968
H	0.875328	1.064031	2.427961
H	-3.951388	-0.094527	-0.696551
H	-1.030546	-2.080615	1.567515
H	0.082605	4.285948	1.211781
H	0.968098	3.070095	0.291365
H	2.128768	-1.600619	-1.519535
H	2.950508	-0.253900	2.461702
H	-3.830469	-2.740487	-1.436545
H	-1.641449	4.433460	-0.645518
H	-0.646454	4.125306	-2.850028
H	0.789267	3.253873	-2.095392

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	1.727262
Cl2	C16	1.724094
O3	C13	1.415574
O3	C6	1.403317
N4	C7	1.438496
N4	C11	1.369289
N4	C12	1.356767
N5	C17	1.362505
N5	C12	1.301281
C6	C7	1.533026
C6	C8	1.512971
C6	H20	1.096152
C7	H21	1.091673
C7	H22	1.090801
C8	C10	1.392824
C8	C9	1.390517
C9	C14	1.388042
C10	C15	1.382295
C10	H23	1.082797
C11	C17	1.363394
C11	H24	1.077065
C12	H25	1.080135
C13	C18	1.497038
C13	H27	1.097372
C13	H26	1.092094
C14	C16	1.382462
C14	H28	1.080505
C15	C16	1.386375
C15	H29	1.080778
C17	H30	1.078315
C18	C19	1.326011
C18	H31	1.085794
C19	H33	1.083478
C19	H32	1.081409

Total SCF energy

	Value	Units
Total Energy	-1647.08173021	Eh
Nuclear Repulsion	1706.20430158	Eh
Electronic Energy	-3353.28603179	Eh
One Electron Energy	-5648.81585533	Eh
Two Electron Energy	2295.52982354	Eh
Potential Energy	-3289.71010907	Eh
Kinetic Energy	1642.62837886	Eh
Virial Ratio	2.00271111
Dispersion correction	-0.019358933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.18515	14.24594	0.06078
y	18.29971	-16.47731	1.82240
z	3.93123	-3.62538	0.30585
μ [Debye]			4.69951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08173021	Eh
Final Single Point Energy	-1647.10108915
Nuclear Repulsion	1706.20430158	Eh
Dispersion correction	-0.019358933	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License