chlorothalonil_CONF1_gas

Title:	chlorothalonil_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400380
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8Cl4N2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

14
chlorothalonil_CONF1_gas
Cl	3.170019	-0.004480	-0.000398
Cl	-1.453485	2.682688	0.001161
Cl	-1.461014	-2.678594	-0.001183
Cl	-3.027540	0.004279	0.000433
N	2.046857	-3.445655	0.002002
N	2.055646	3.440380	0.000634
C	0.773818	-1.208794	-0.000780
C	0.777276	1.206606	-0.000042
C	1.469154	-0.002088	-0.000366
C	-0.620199	1.201466	0.000446
C	-0.623612	-1.199703	-0.000537
C	-1.325740	0.001878	0.000175
C	1.478921	-2.445171	-0.000917
C	1.486142	2.440845	-0.001025

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	1.700867
Cl2	C10	1.699525
Cl3	C11	1.699518
Cl4	C12	1.701802
N5	C13	1.150447
N6	C14	1.150395
C7	C11	1.397460
C7	C9	1.392707
C7	C13	1.423305
C8	C9	1.392708
C8	C14	1.423319
C8	C10	1.397485
C10	C12	1.391689
C11	C12	1.391683

Total SCF energy

	Value	Units
Total Energy	-2255.16509970	Eh
Nuclear Repulsion	1234.62503195	Eh
Electronic Energy	-3489.79013165	Eh
One Electron Energy	-5557.14065053	Eh
Two Electron Energy	2067.35051888	Eh
Potential Energy	-4506.15381078	Eh
Kinetic Energy	2250.98871108	Eh
Virial Ratio	2.00185536
Dispersion correction	-0.007117804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.74753	-5.00082	-1.25329
y	-0.00516	0.00666	0.00150
z	0.00001	-0.00203	-0.00202
μ [Debye]			3.18561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2255.1650997	Eh
Final Single Point Energy	-2255.1722175
Nuclear Repulsion	1234.62503195	Eh
Dispersion correction	-0.007117804	Eh

Report data

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