imazalil_CONF65_gas

Title:	imazalil_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212599
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_CONF65_gas
Cl	0.746275	-1.554703	-1.975132
Cl	5.300947	-0.932272	0.760641
O	-0.926331	1.452958	0.793436
N	-2.805344	-0.689303	0.381729
N	-4.675670	-0.741538	-0.789059
C	-0.569503	0.286752	0.110021
C	-1.408175	-0.860358	0.678171
C	0.907333	-0.011927	0.253352
C	1.584606	-0.842907	-0.633959
C	1.637505	0.519397	1.310910
C	-3.709643	0.082868	1.057805
C	-3.441732	-1.150987	-0.724971
C	-0.991721	2.622098	-0.004206
C	2.931725	-1.133382	-0.492393
C	2.983399	0.244590	1.480458
C	3.623570	-0.582022	0.572191
C	-4.856638	0.028464	0.321532
C	-2.326787	2.770846	-0.663357
C	-3.073356	3.862127	-0.575223
H	-0.808944	0.368205	-0.959107
H	-1.077595	-1.810201	0.257327
H	-1.265737	-0.919922	1.758467
H	1.139295	1.172666	2.013833
H	-3.458477	0.598949	1.967686
H	-2.947979	-1.794701	-1.438793
H	-0.800968	3.470210	0.656424
H	-0.189275	2.616454	-0.754146
H	3.431269	-1.776542	-1.202696
H	3.529757	0.671503	2.309554
H	-5.800765	0.504599	0.532770
H	-2.683601	1.929060	-1.250548
H	-4.027228	3.935774	-1.078611
H	-2.763397	4.723393	0.004764

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	1.734416
Cl2	C16	1.723886
O3	C13	1.416826
O3	C6	1.398005
N4	C7	1.438478
N4	C11	1.367876
N4	C12	1.357544
N5	C17	1.363475
N5	C12	1.301675
C6	C7	1.530368
C6	C8	1.513538
C6	H20	1.098636
C7	H22	1.091273
C7	H21	1.090227
C8	C9	1.391599
C8	C10	1.390642
C9	C14	1.385333
C10	C15	1.384087
C10	H23	1.081237
C11	C17	1.364058
C11	H24	1.075782
C12	H25	1.080602
C13	C18	1.496331
C13	H27	1.098345
C13	H26	1.091839
C14	C16	1.384192
C14	H28	1.080615
C15	C16	1.384939
C15	H29	1.080815
C17	H30	1.078287
C18	C19	1.325152
C18	H31	1.086606
C19	H33	1.083623
C19	H32	1.081062

Total SCF energy

	Value	Units
Total Energy	-1647.08203623	Eh
Nuclear Repulsion	1640.52738626	Eh
Electronic Energy	-3287.60942249	Eh
One Electron Energy	-5517.01229448	Eh
Two Electron Energy	2229.40287199	Eh
Potential Energy	-3289.70088555	Eh
Kinetic Energy	1642.61884932	Eh
Virial Ratio	2.00271712
Dispersion correction	-0.017680994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.67017	25.83998	1.16982
y	16.23272	-15.64759	0.58513
z	4.31464	-3.64358	0.67106
μ [Debye]			3.73667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1647.08203623	Eh
Final Single Point Energy	-1647.09971722
Nuclear Repulsion	1640.52738626	Eh
Dispersion correction	-0.017680994	Eh

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