imazalil_CONF68_gas

Title:	imazalil_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437153
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_CONF68_gas
Cl	0.555291	-2.001118	-1.795228
Cl	5.199533	-0.643662	0.488341
O	-1.138900	1.440931	0.381892
N	-2.906171	-0.838887	0.604776
N	-4.855676	-1.380747	-0.276072
C	-0.751981	0.168967	-0.045330
C	-1.485403	-0.848931	0.828297
C	0.744268	-0.034605	0.064603
C	1.420842	-0.995829	-0.679223
C	1.493653	0.726135	0.956072
C	-3.820062	0.047824	1.106436
C	-3.587890	-1.668226	-0.224965
C	-0.982235	2.453049	-0.591422
C	2.786950	-1.193908	-0.560395
C	2.859068	0.550273	1.097423
C	3.498475	-0.411482	0.332700
C	-5.014224	-0.309510	0.551930
C	-1.506290	3.732514	-0.033178
C	-0.814681	4.862278	-0.006191
H	-1.062202	0.004695	-1.087781
H	-1.111927	-1.851114	0.617275
H	-1.276260	-0.643676	1.880025
H	0.993891	1.481524	1.548048
H	-3.544283	0.828437	1.793518
H	-3.097526	-2.470339	-0.757356
H	0.069081	2.568123	-0.886409
H	-1.545292	2.183198	-1.496620
H	3.285230	-1.945291	-1.156082
H	3.420526	1.155908	1.794634
H	-5.979404	0.144493	0.710318
H	-2.526301	3.708798	0.336515
H	-1.241167	5.780147	0.373868
H	0.205182	4.916034	-0.367411

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	1.733566
Cl2	C16	1.723871
O3	C13	1.412893
O3	C6	1.396466
N4	C11	1.368618
N4	C7	1.438278
N4	C12	1.356840
N5	C12	1.300976
N5	C17	1.363185
C6	H20	1.099967
C6	C8	1.514030
C6	C7	1.528806
C7	H22	1.091789
C7	H21	1.090131
C8	C9	1.391036
C8	C10	1.391050
C9	C14	1.385499
C10	C15	1.383931
C10	H23	1.082040
C11	H24	1.075868
C11	C17	1.364253
C12	H25	1.080408
C13	H26	1.097964
C13	H27	1.099653
C13	C18	1.491074
C14	H28	1.080603
C14	C16	1.384224
C15	H29	1.080802
C15	C16	1.385141
C17	H30	1.078322
C18	H31	1.085199
C18	C19	1.324922
C19	H33	1.083277
C19	H32	1.081119

Total SCF energy

	Value	Units
Total Energy	-1647.08471672	Eh
Nuclear Repulsion	1623.70495151	Eh
Electronic Energy	-3270.78966823	Eh
One Electron Energy	-5483.20916568	Eh
Two Electron Energy	2212.41949745	Eh
Potential Energy	-3289.70526927	Eh
Kinetic Energy	1642.62055255	Eh
Virial Ratio	2.00271771
Dispersion correction	-0.016398781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.42137	21.75297	1.33160
y	18.46728	-17.58320	0.88408
z	4.81405	-4.40896	0.40509
μ [Debye]			4.19115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08471672	Eh
Final Single Point Energy	-1647.1011155
Nuclear Repulsion	1623.70495151	Eh
Dispersion correction	-0.016398781	Eh

Report data

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