imazalil_CONF106_gas

Title:	imazalil_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437182
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_CONF106_gas
Cl	0.601422	-1.935405	-1.973361
Cl	5.329383	-1.148026	0.401116
O	-0.770254	1.496256	0.453621
N	-2.760575	-0.525633	0.497450
N	-4.693813	0.495424	0.791609
C	-0.513591	0.243377	-0.111326
C	-1.354421	-0.801476	0.636768
C	0.954447	-0.095292	-0.006222
C	1.542987	-1.080675	-0.792472
C	1.768925	0.554242	0.915489
C	-3.543504	-0.853669	-0.577987
C	-3.501899	0.295547	1.279578
C	-1.501910	2.394453	-0.364002
C	2.883265	-1.413403	-0.681076
C	3.109923	0.240370	1.052219
C	3.659632	-0.745167	0.249436
C	-4.732646	-0.217871	-0.369660
C	-1.829759	3.602310	0.447807
C	-3.069150	3.944767	0.770496
H	-0.804371	0.223803	-1.170578
H	-1.148540	-1.806486	0.268685
H	-1.092693	-0.780589	1.695900
H	1.344131	1.332800	1.533161
H	-3.195296	-1.505031	-1.362352
H	-3.110341	0.725286	2.188916
H	-0.901630	2.675965	-1.240769
H	-2.426080	1.935433	-0.733604
H	3.312019	-2.178179	-1.312654
H	3.722431	0.760763	1.774823
H	-5.615355	-0.246848	-0.988542
H	-0.993612	4.211866	0.775180
H	-3.276448	4.834741	1.349198
H	-3.921258	3.343011	0.477602

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	1.735398
Cl2	C16	1.724346
O3	C6	1.398123
O3	C13	1.417951
N4	C7	1.439711
N4	C12	1.354851
N4	C11	1.370091
N5	C12	1.303351
N5	C17	1.363394
C6	C8	1.510258
C6	H20	1.098613
C6	C7	1.535694
C7	H22	1.091191
C7	H21	1.089916
C8	C9	1.391240
C8	C10	1.390978
C9	C14	1.385447
C10	C15	1.384011
C10	H23	1.080797
C11	H24	1.077381
C11	C17	1.364441
C12	H25	1.079300
C13	C18	1.491790
C13	H27	1.096082
C13	H26	1.099229
C14	C16	1.383885
C14	H28	1.080557
C15	H29	1.080801
C15	C16	1.384891
C17	H30	1.078439
C18	C19	1.325705
C18	H31	1.085299
C19	H33	1.083506
C19	H32	1.081629

Total SCF energy

	Value	Units
Total Energy	-1647.08343066	Eh
Nuclear Repulsion	1637.37168319	Eh
Electronic Energy	-3284.45511384	Eh
One Electron Energy	-5510.80127849	Eh
Two Electron Energy	2226.34616464	Eh
Potential Energy	-3289.69876559	Eh
Kinetic Energy	1642.61533493	Eh
Virial Ratio	2.00272011
Dispersion correction	-0.017651592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.05950	25.95691	0.89741
y	16.82580	-16.92585	-0.10005
z	5.09783	-5.30473	-0.20690
μ [Debye]			2.35465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08343066	Eh
Final Single Point Energy	-1647.10108225
Nuclear Repulsion	1637.37168319	Eh
Dispersion correction	-0.017651592	Eh

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