Profenofos_CONF839_gas

Title:	Profenofos_CONF839_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395571
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_CONF839_gas
Br	4.271090	1.779403	1.020412
Cl	-0.463355	-0.616514	2.484394
S	-3.626015	-1.550367	-1.020405
P	-2.061424	-0.221906	-1.116615
O	-0.847581	-1.038275	-0.393736
O	-2.287320	0.924220	-0.024503
O	-1.823932	0.231460	-2.496148
C	-3.722261	-1.968811	0.764893
C	-2.951181	-3.222761	1.141178
C	-3.438778	-4.476660	0.433327
C	0.305883	-0.375969	-0.088542
C	-2.693914	2.245756	-0.412944
C	0.617944	-0.123200	1.242119
C	1.181551	0.025877	-1.084686
C	-1.493405	3.114849	-0.705983
C	1.801463	0.514244	1.578840
C	2.364630	0.668113	-0.761368
C	2.665319	0.910184	0.570007
H	-4.789753	-2.101794	0.950187
H	-3.402288	-1.107065	1.349127
H	-1.888606	-3.070073	0.953886
H	-3.054993	-3.348804	2.223191
H	-4.495812	-4.662972	0.631828
H	-3.310723	-4.401324	-0.646641
H	-2.882844	-5.352018	0.768139
H	-3.364690	2.205170	-1.274039
H	-3.262746	2.631727	0.432428
H	0.935302	-0.174608	-2.118543
H	-1.818188	4.137353	-0.900846
H	-0.806041	3.135068	0.139461
H	-0.956793	2.759640	-1.584375
H	2.031658	0.698817	2.618680
H	3.040824	0.973719	-1.547066

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	1.880667
Cl2	C13	1.719248
S3	C8	1.836205
S3	P4	2.054753
P4	O7	1.471412
P4	O6	1.599169
P4	O5	1.631695
O5	C11	1.364651
O6	C12	1.436197
C8	H20	1.089182
C8	H19	1.091585
C8	C9	1.519390
C9	H21	1.089705
C9	H22	1.094265
C9	C10	1.520219
C10	H24	1.090140
C10	H23	1.091529
C10	H25	1.089685
C11	C13	1.389940
C11	C14	1.385849
C12	H27	1.089586
C12	H26	1.092278
C12	C15	1.510767
C13	C16	1.385797
C14	C17	1.384441
C14	H28	1.081524
C15	H30	1.089795
C15	H31	1.088898
C15	H29	1.090399
C16	H32	1.080890
C16	C18	1.385915
C17	H33	1.080720
C17	C18	1.386208

Total SCF energy

	Value	Units
Total Energy	-4428.04557255	Eh
Nuclear Repulsion	2272.73964951	Eh
Electronic Energy	-6700.78522206	Eh
One Electron Energy	-10656.97091175	Eh
Two Electron Energy	3956.18568970	Eh
Potential Energy	-8847.50616828	Eh
Kinetic Energy	4419.46059573	Eh
Virial Ratio	2.00194254
Dispersion correction	-0.018784851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.26735	62.85953	-0.40782
y	-22.82775	23.04655	0.21881
z	-10.57030	11.51382	0.94352
μ [Debye]			2.67122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.04557255	Eh
Final Single Point Energy	-4428.0643574
Nuclear Repulsion	2272.73964951	Eh
Dispersion correction	-0.018784851	Eh

Report data

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