imazalil_CONF44_gas

Title:	imazalil_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212614
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_CONF44_gas
Cl	0.628925	0.289497	-2.974300
Cl	3.754092	-2.602989	0.261477
O	-1.129656	1.947292	0.699082
N	-2.417305	-0.628295	0.349908
N	-2.949801	-1.451406	2.326258
C	-0.899974	1.164947	-0.437257
C	-2.167264	0.340795	-0.683141
C	0.300581	0.257889	-0.277198
C	1.038149	-0.203883	-1.361095
C	0.660141	-0.209500	0.983709
C	-2.047079	-1.947191	0.337839
C	-2.946806	-0.387196	1.576145
C	-0.216839	3.011041	0.901159
C	2.102546	-1.079257	-1.211891
C	1.715145	-1.084794	1.164122
C	2.433864	-1.512368	0.059783
C	-2.390128	-2.433727	1.564246
C	-0.526066	4.207376	0.056067
C	-0.817151	5.401452	0.552142
H	-0.763070	1.791926	-1.328159
H	-3.020966	1.016229	-0.760788
H	-2.076246	-0.178902	-1.636815
H	0.091961	0.111913	1.846536
H	-1.582556	-2.404862	-0.519335
H	-3.316682	0.586675	1.856979
H	-0.283588	3.276055	1.957849
H	0.812913	2.676433	0.718734
H	2.659890	-1.416554	-2.073995
H	1.968282	-1.438687	2.153269
H	-2.266507	-3.438551	1.935512
H	-0.484562	4.079904	-1.021688
H	-1.010947	6.251701	-0.087242
H	-0.863652	5.579731	1.619706

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	1.735891
Cl2	C16	1.724279
O3	C13	1.416203
O3	C6	1.398601
N4	C7	1.438348
N4	C11	1.369927
N4	C12	1.357261
N5	C17	1.363397
N5	C12	1.302007
C6	C7	1.531571
C6	C8	1.513177
C6	H20	1.097976
C7	H21	1.091351
C7	H22	1.089891
C8	C10	1.391985
C8	C9	1.389990
C9	C14	1.386175
C10	C15	1.382650
C10	H23	1.081945
C11	C17	1.363259
C11	H24	1.077029
C12	H25	1.078935
C13	C18	1.497003
C13	H27	1.098012
C13	H26	1.091458
C14	C16	1.383659
C14	H28	1.080567
C15	C16	1.385259
C15	H29	1.080616
C17	H30	1.078328
C18	C19	1.325382
C18	H31	1.086061
C19	H33	1.083346
C19	H32	1.081338

Total SCF energy

	Value	Units
Total Energy	-1647.08134940	Eh
Nuclear Repulsion	1676.28406732	Eh
Electronic Energy	-3323.36541672	Eh
One Electron Energy	-5588.66818352	Eh
Two Electron Energy	2265.30276680	Eh
Potential Energy	-3289.70350559	Eh
Kinetic Energy	1642.62215619	Eh
Virial Ratio	2.00271468
Dispersion correction	-0.018228906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.67629	16.15167	0.47538
y	18.49025	-17.38316	1.10708
z	8.18247	-9.19125	-1.00878
μ [Debye]			3.99415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.0813494	Eh
Final Single Point Energy	-1647.0995783
Nuclear Repulsion	1676.28406732	Eh
Dispersion correction	-0.018228906	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License