Profenofos_CONF800_gas

Title:	Profenofos_CONF800_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395585
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_CONF800_gas
Br	4.303681	1.708817	1.073911
Cl	0.291261	-2.034310	1.438511
S	-3.254795	-1.815841	-1.731853
P	-1.956716	-0.277514	-1.314480
O	-0.526838	-1.055582	-1.202703
O	-2.140192	0.178934	0.207958
O	-2.048872	0.792216	-2.320221
C	-2.895923	-3.080617	-0.452955
C	-3.427797	-2.783942	0.939249
C	-4.924937	-2.528560	0.990348
C	0.553340	-0.399070	-0.689296
C	-2.686717	1.465290	0.541249
C	1.054805	-0.775362	0.551316
C	1.172636	0.621855	-1.393538
C	-1.601221	2.512052	0.625168
C	2.174515	-0.153038	1.078912
C	2.289170	1.256192	-0.874190
C	2.782995	0.863678	0.360270
H	-1.823637	-3.268068	-0.441856
H	-3.373344	-3.973990	-0.861040
H	-3.181983	-3.652673	1.557485
H	-2.884940	-1.944868	1.372682
H	-5.198708	-1.643591	0.416380
H	-5.488355	-3.371231	0.585978
H	-5.256526	-2.373328	2.016671
H	-3.451058	1.756441	-0.181952
H	-3.175409	1.327768	1.505366
H	0.780409	0.913027	-2.358702
H	-2.026454	3.454132	0.973103
H	-0.819336	2.216472	1.324638
H	-1.148620	2.688981	-0.349480
H	2.554589	-0.463055	2.042089
H	2.764451	2.048570	-1.434946

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	1.880433
Cl2	C13	1.719030
S3	P4	2.055641
S3	C8	1.834129
P4	O5	1.631697
P4	O6	1.599946
P4	O7	1.471166
O5	C11	1.364324
O6	C12	1.436831
C8	H20	1.092053
C8	C9	1.519585
C8	H19	1.088604
C9	C10	1.519625
C9	H21	1.094228
C9	H22	1.089313
C10	H25	1.089673
C10	H24	1.091352
C10	H23	1.089752
C11	C13	1.390029
C11	C14	1.386280
C12	H27	1.089612
C12	H26	1.091790
C12	C15	1.510316
C13	C16	1.385422
C14	C17	1.385191
C14	H28	1.081742
C15	H31	1.089078
C15	H30	1.089940
C15	H29	1.090595
C16	C18	1.385787
C16	H32	1.080869
C17	C18	1.386298
C17	H33	1.080834

Total SCF energy

	Value	Units
Total Energy	-4428.04473330	Eh
Nuclear Repulsion	2283.26836694	Eh
Electronic Energy	-6711.31310024	Eh
One Electron Energy	-10677.92503203	Eh
Two Electron Energy	3966.61193179	Eh
Potential Energy	-8847.50523082	Eh
Kinetic Energy	4419.46049752	Eh
Virial Ratio	2.00194237
Dispersion correction	-0.019563700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.45257	68.19559	-0.25699
y	-18.41642	18.19165	-0.22477
z	-5.03668	6.10457	1.06790
μ [Debye]			2.84973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0447333	Eh
Final Single Point Energy	-4428.064297
Nuclear Repulsion	2283.26836694	Eh
Dispersion correction	-0.019563700	Eh

Report data

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