imazalil_CONF30_gas

Title:	imazalil_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437169
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_CONF30_gas
Cl	0.396670	0.392283	-2.904545
Cl	3.788672	-2.460814	0.087090
O	-1.110878	1.912645	0.945723
N	-2.400830	-0.668034	0.370256
N	-2.860239	-1.687989	2.272093
C	-0.953506	1.233763	-0.275053
C	-2.208451	0.398117	-0.574794
C	0.263511	0.349042	-0.190812
C	0.923173	-0.104990	-1.327635
C	0.728961	-0.101986	1.040698
C	-1.975101	-1.962889	0.233581
C	-2.915075	-0.561812	1.621364
C	-1.596024	3.223407	0.837405
C	2.007938	-0.964466	-1.258587
C	1.806811	-0.963131	1.139464
C	2.441539	-1.389047	-0.015102
C	-2.272963	-2.571855	1.416429
C	-0.566647	4.225493	0.411095
C	0.734862	3.999486	0.305238
H	-0.825193	1.944474	-1.100877
H	-3.088278	1.045934	-0.570604
H	-2.137992	-0.027207	-1.575867
H	0.232197	0.221764	1.944178
H	-1.508920	-2.320934	-0.669051
H	-3.322838	0.363894	1.996984
H	-2.459686	3.280878	0.157297
H	-1.979090	3.495168	1.825716
H	2.504211	-1.293881	-2.160133
H	2.144691	-1.305104	2.107275
H	-2.099368	-3.599228	1.694059
H	-0.960233	5.214078	0.194148
H	1.411037	4.784917	-0.001505
H	1.178056	3.035766	0.519647

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	1.735261
Cl2	C16	1.724498
O3	C6	1.405682
O3	C13	1.401855
N4	C11	1.369881
N4	C12	1.356835
N4	C7	1.437639
N5	C17	1.363185
N5	C12	1.301818
C6	C8	1.506970
C6	H20	1.097069
C6	C7	1.537217
C7	H21	1.092602
C7	H22	1.089960
C8	C9	1.390563
C8	C10	1.391649
C9	C14	1.385706
C10	H23	1.080678
C10	C15	1.383144
C11	C17	1.363338
C11	H24	1.077156
C12	H25	1.079024
C13	H27	1.094236
C13	H26	1.100801
C13	C18	1.498510
C14	C16	1.383667
C14	H28	1.080549
C15	H29	1.080632
C15	C16	1.384668
C17	H30	1.078290
C18	C19	1.325221
C18	H31	1.085945
C19	H32	1.080836
C19	H33	1.082196

Total SCF energy

	Value	Units
Total Energy	-1647.08090095	Eh
Nuclear Repulsion	1695.76300440	Eh
Electronic Energy	-3342.84390535	Eh
One Electron Energy	-5627.73883438	Eh
Two Electron Energy	2284.89492903	Eh
Potential Energy	-3289.70157911	Eh
Kinetic Energy	1642.62067816	Eh
Virial Ratio	2.00271531
Dispersion correction	-0.019116423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.00235	15.93888	-0.06347
y	16.82099	-15.45402	1.36696
z	8.00587	-9.01946	-1.01359
μ [Debye]			4.32852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08090095	Eh
Final Single Point Energy	-1647.10001737
Nuclear Repulsion	1695.7630044	Eh
Dispersion correction	-0.019116423	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License