Profenofos_CONF87_gas

Title:	Profenofos_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395564
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_CONF87_gas
Br	4.287459	-1.170527	0.265491
Cl	-0.007401	1.707745	2.153091
S	-2.549906	-0.441845	0.584950
P	-2.270062	0.843946	-1.033586
O	-0.926221	1.683544	-0.619089
O	-3.345338	1.997750	-0.913820
O	-2.220371	0.186733	-2.347181
C	-2.569389	-2.067900	-0.261060
C	-1.186507	-2.631586	-0.533107
C	-0.345531	-2.846378	0.714760
C	0.250206	1.023499	-0.439396
C	-3.685993	2.656427	0.315315
C	0.808619	0.969410	0.833028
C	0.910104	0.420522	-1.499394
C	-5.092315	2.288283	0.722928
C	2.016221	0.325078	1.048120
C	2.113650	-0.232976	-1.295685
C	2.658209	-0.277679	-0.021775
H	-3.153242	-1.977821	-1.174692
H	-3.124666	-2.707553	0.427833
H	-1.327512	-3.585196	-1.051109
H	-0.664882	-1.981246	-1.236526
H	0.623860	-3.274363	0.461010
H	-0.159890	-1.908054	1.237826
H	-0.834839	-3.526961	1.414017
H	-2.973206	2.411297	1.107842
H	-3.595557	3.725857	0.124402
H	0.475593	0.464776	-2.488746
H	-5.172022	1.225061	0.946017
H	-5.372744	2.843495	1.618486
H	-5.807143	2.532846	-0.061848
H	2.434970	0.293102	2.044102
H	2.616038	-0.700973	-2.130408

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	1.879935
Cl2	C13	1.718602
S3	C8	1.833076
S3	P4	2.085960
P4	O5	1.637877
P4	O7	1.469670
P4	O6	1.581716
O5	C11	1.360856
O6	C12	1.435505
C8	C9	1.517931
C8	H20	1.091816
C8	H19	1.087990
C9	H21	1.094340
C9	H22	1.090795
C9	C10	1.520049
C10	H23	1.089623
C10	H24	1.090189
C10	H25	1.091593
C11	C13	1.390616
C11	C14	1.386594
C12	C15	1.509775
C12	H26	1.093734
C12	H27	1.090095
C13	C16	1.385544
C14	C17	1.384587
C14	H28	1.081469
C15	H29	1.089295
C15	H30	1.090378
C15	H31	1.089341
C16	H32	1.080904
C16	C18	1.385691
C17	C18	1.386142
C17	H33	1.080823

Total SCF energy

	Value	Units
Total Energy	-4428.04513345	Eh
Nuclear Repulsion	2317.66422792	Eh
Electronic Energy	-6745.70936137	Eh
One Electron Energy	-10746.77352429	Eh
Two Electron Energy	4001.06416292	Eh
Potential Energy	-8847.50585861	Eh
Kinetic Energy	4419.46072516	Eh
Virial Ratio	2.00194241
Dispersion correction	-0.020075951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.29165	61.92449	-0.36716
y	1.90021	-2.07449	-0.17428
z	-3.47096	4.24153	0.77057
μ [Debye]			2.21438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04513345	Eh
Final Single Point Energy	-4428.0652094
Nuclear Repulsion	2317.66422792	Eh
Dispersion correction	-0.020075951	Eh

Report data

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