dichlobenil_CONF1_gas

Title:	dichlobenil_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371992
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H3Cl2N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

13
dichlobenil_CONF1_gas
Cl	2.687352	0.411258	-0.000234
Cl	-2.687212	0.411200	-0.000248
N	-0.000987	2.842883	0.001738
C	0.000108	0.268218	-0.000228
C	1.202043	-0.444183	-0.000045
C	-1.201856	-0.444163	-0.000048
C	1.206123	-1.827559	0.000135
C	-1.205928	-1.827551	0.000128
C	0.000097	-2.509055	0.000169
C	0.000334	1.692355	-0.001648
H	2.144332	-2.363210	0.000123
H	-2.144130	-2.363217	0.000111
H	0.000099	-3.590486	0.000191

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	C5	1.714037
Cl2	C6	1.714039
N3	C10	1.150534
C4	C10	1.424138
C4	C5	1.397198
C4	C6	1.397213
C5	C7	1.383382
C6	C8	1.383394
C7	H11	1.080351
C7	C9	1.385256
C8	C9	1.385260
C8	H12	1.080352
C9	H13	1.081431

Total SCF energy

	Value	Units
Total Energy	-1243.72121852	Eh
Nuclear Repulsion	612.82123347	Eh
Electronic Energy	-1856.54245199	Eh
One Electron Energy	-2924.03405660	Eh
Two Electron Energy	1067.49160461	Eh
Potential Energy	-2484.80334057	Eh
Kinetic Energy	1241.08212205	Eh
Virial Ratio	2.00212645
Dispersion correction	-0.004711680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00009	0.00054	0.00063
y	-8.89054	6.71284	-2.17771
z	0.00106	-0.00244	-0.00138
μ [Debye]			5.53529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1243.72121852	Eh
Final Single Point Energy	-1243.7259302
Nuclear Repulsion	612.82123347	Eh
Dispersion correction	-0.004711680	Eh

Report data

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