Profenofos_CONF782_gas

Title:	Profenofos_CONF782_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395594
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF782_gas
Br	4.492279	1.989041	-0.268436
Cl	-0.252688	1.353264	2.448735
S	-3.070394	-2.192065	1.124949
P	-1.740842	-1.216309	-0.121540
O	-0.501438	-1.132860	0.928882
O	-2.193912	0.311742	-0.216329
O	-1.454539	-1.864438	-1.416484
C	-3.873739	-3.337901	-0.058820
C	-5.209182	-2.835380	-0.579692
C	-5.112297	-1.566963	-1.410418
C	0.611792	-0.410964	0.611227
C	-2.309525	1.004583	-1.469488
C	0.865045	0.780811	1.280088
C	1.510103	-0.867758	-0.340300
C	-0.976595	1.521607	-1.958195
C	2.020384	1.500822	1.018182
C	2.664301	-0.153514	-0.614577
C	2.913386	1.025136	0.071404
H	-4.001698	-4.261626	0.505841
H	-3.174395	-3.543917	-0.868328
H	-5.640210	-3.639523	-1.183610
H	-5.893875	-2.681263	0.257322
H	-4.796640	-0.720220	-0.800004
H	-4.399198	-1.682963	-2.228235
H	-6.079088	-1.311643	-1.843227
H	-2.771196	0.357140	-2.217505
H	-2.996371	1.826938	-1.270740
H	1.306180	-1.793796	-0.860420
H	-0.492507	2.148849	-1.209533
H	-0.301872	0.707163	-2.220118
H	-1.128752	2.125430	-2.853760
H	2.207805	2.421436	1.552757
H	3.359764	-0.521551	-1.355678

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.880826
Cl2	C13	1.715449
S3	C8	1.832925
S3	P4	2.067255
P4	O7	1.476117
P4	O6	1.596621
P4	O5	1.626798
O5	C11	1.364302
O6	C12	1.436594
C8	H19	1.090176
C8	H20	1.089416
C8	C9	1.518961
C9	C10	1.519333
C9	H21	1.094143
C9	H22	1.092314
C10	H25	1.089586
C10	H23	1.090513
C10	H24	1.091234
C11	C14	1.386011
C11	C13	1.389906
C12	H27	1.089737
C12	H26	1.091720
C12	C15	1.510911
C13	C16	1.386297
C14	C17	1.384755
C14	H28	1.081506
C15	H29	1.090077
C15	H31	1.090775
C15	H30	1.089575
C16	C18	1.385683
C16	H32	1.080938
C17	C18	1.386301
C17	H33	1.080903

Total SCF energy

	Value	Units
Total Energy	-4428.04392417	Eh
Nuclear Repulsion	2259.33601755	Eh
Electronic Energy	-6687.37994172	Eh
One Electron Energy	-10630.42537354	Eh
Two Electron Energy	3943.04543182	Eh
Potential Energy	-8847.51305633	Eh
Kinetic Energy	4419.46913216	Eh
Virial Ratio	2.00194023
Dispersion correction	-0.019080591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-72.53066	71.80247	-0.72819
y	-29.12607	29.14495	0.01888
z	-16.49193	15.90196	-0.58997
μ [Debye]			2.38264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04392417	Eh
Final Single Point Energy	-4428.06300476
Nuclear Repulsion	2259.33601755	Eh
Dispersion correction	-0.019080591	Eh

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