Profenofos_CONF363_water

Title:	Profenofos_CONF363_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395287
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_CONF363_water
Br	4.244632	-0.946755	-0.450710
Cl	-0.092552	0.337309	2.685682
S	-2.768202	-1.039285	0.641045
P	-2.520847	0.714856	-0.419261
O	-1.222354	1.465591	0.234267
O	-3.670167	1.638462	0.155134
O	-2.432191	0.556610	-1.890092
C	-2.451333	-2.293990	-0.662099
C	-0.983194	-2.543001	-0.950593
C	-0.206802	-3.090077	0.234818
C	0.027525	0.933986	0.060318
C	-4.197644	2.756158	-0.608739
C	0.674507	0.356597	1.146535
C	0.664654	0.985112	-1.169182
C	-3.219272	3.896844	-0.731157
C	1.938209	-0.195083	1.004986
C	1.925748	0.435137	-1.326853
C	2.545090	-0.162947	-0.240076
H	-3.004136	-2.013598	-1.556118
H	-2.923986	-3.191768	-0.259828
H	-0.946092	-3.262401	-1.773613
H	-0.513219	-1.631390	-1.325496
H	-0.225406	-2.405614	1.083647
H	-0.620126	-4.043201	0.569403
H	0.837728	-3.255929	-0.029404
H	-4.514983	2.398527	-1.588661
H	-5.085013	3.062059	-0.059064
H	0.181384	1.463246	-2.009907
H	-2.349305	3.637211	-1.334813
H	-3.721355	4.728279	-1.226495
H	-2.881165	4.244489	0.244488
H	2.420827	-0.648027	1.860123
H	2.403693	0.478424	-2.295551

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	1.883392
Cl2	C13	1.719804
S3	P4	2.064569
S3	C8	1.836539
P4	O6	1.582376
P4	O5	1.636089
P4	O7	1.481974
O5	C11	1.369328
O6	C12	1.452921
C8	H19	1.087879
C8	C9	1.516795
C8	H20	1.091434
C9	H21	1.093743
C9	H22	1.092000
C9	C10	1.518972
C10	H24	1.091434
C10	H25	1.090121
C10	H23	1.090572
C11	C14	1.385719
C11	C13	1.389903
C12	C15	1.507767
C12	H27	1.087723
C12	H26	1.090344
C13	C16	1.386120
C14	C17	1.384807
C14	H28	1.081194
C15	H31	1.089521
C15	H30	1.090290
C15	H29	1.090253
C16	C18	1.385466
C16	H32	1.081359
C17	C18	1.386497
C17	H33	1.081056

Solvation input


CPCM Dielectric	-0.02293412Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05414746	Eh
Nuclear Repulsion	2316.44877466	Eh
Electronic Energy	-6744.50292211	Eh
One Electron Energy	-10745.41716891	Eh
Two Electron Energy	4000.91424680	Eh
Potential Energy	-8847.48466292	Eh
Kinetic Energy	4419.43051546	Eh
Virial Ratio	2.00195130
Dispersion correction	-0.020205587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.64984	56.35126	-0.29858
y	7.39689	-7.31809	0.07880
z	-8.14661	7.72999	-0.41662
μ [Debye]			1.31814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05414746	Eh
Final Single Point Energy	-4428.07435304
CPCM Dielectric	-0.02293412	Eh
Nuclear Repulsion	2316.44877466	Eh
Dispersion correction	-0.020205587	Eh

Report data

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