dicloran_CONF1_gas

Title:	dicloran_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398385
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H4Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

16
dicloran_CONF1_gas
Cl	-1.508666	2.695420	-0.000726
Cl	-1.508663	-2.695422	-0.000709
O	3.414353	1.071310	-0.000762
O	3.414355	-1.071306	-0.000648
N	2.856920	0.000002	0.000138
N	-2.739880	-0.000001	-0.000969
C	1.407409	0.000000	0.000798
C	-1.396012	-0.000001	0.000025
C	0.724561	1.206037	0.000752
C	0.724562	-1.206036	0.000731
C	-0.650152	1.193944	0.000331
C	-0.650152	-1.193945	0.000324
H	1.258598	2.144983	0.000080
H	1.258599	-2.144983	0.000107
H	-3.251888	0.861898	0.001355
H	-3.251889	-0.861899	0.001360

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	C11	1.729589
Cl2	C12	1.729588
O3	N5	1.207656
O4	N5	1.207657
N5	C7	1.449511
N6	C8	1.343868
N6	H15	1.002511
N6	H16	1.002510
C7	C9	1.385932
C7	C10	1.385930
C8	C11	1.407768
C8	C12	1.407768
C9	H13	1.080192
C9	C11	1.374766
C10	H14	1.080193
C10	C12	1.374767

Total SCF energy

	Value	Units
Total Energy	-1411.38582364	Eh
Nuclear Repulsion	861.49252247	Eh
Electronic Energy	-2272.87834611	Eh
One Electron Energy	-3650.43644012	Eh
Two Electron Energy	1377.55809401	Eh
Potential Energy	-2819.63811035	Eh
Kinetic Energy	1408.25228671	Eh
Virial Ratio	2.00222512
Dispersion correction	-0.006130725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.40163	-2.57601	-2.17439
y	0.00000	-0.00000	0.00000
z	0.00487	-0.00181	0.00306
μ [Debye]			5.52686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1411.38582364	Eh
Final Single Point Energy	-1411.39195436
Nuclear Repulsion	861.49252247	Eh
Dispersion correction	-0.006130725	Eh

Report data

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