Profenofos_CONF81_water

Title:	Profenofos_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395126
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_CONF81_water
Br	4.375920	-0.623095	1.112212
Cl	0.714112	0.438096	-2.855163
S	-2.517708	-1.174111	0.603736
P	-2.561748	0.727289	-0.193247
O	-1.079525	1.121402	-0.714493
O	-2.673906	1.656362	1.090164
O	-3.530497	0.936601	-1.291589
C	-2.984463	-2.186379	-0.853999
C	-1.922092	-2.262917	-1.933640
C	-0.599958	-2.845810	-1.466042
C	0.127357	0.705146	-0.237981
C	-3.928714	1.807317	1.804176
C	1.095580	0.364833	-1.178571
C	0.439362	0.640505	1.110519
C	-4.696870	3.001447	1.301051
C	2.362824	-0.030261	-0.785912
C	1.701450	0.237714	1.518094
C	2.654191	-0.090926	0.567566
H	-3.930936	-1.809704	-1.238505
H	-3.175476	-3.171163	-0.424068
H	-2.337312	-2.887993	-2.728726
H	-1.768741	-1.277919	-2.379343
H	0.109562	-2.903945	-2.291308
H	-0.141107	-2.241912	-0.682210
H	-0.733444	-3.854774	-1.071380
H	-4.520838	0.892726	1.726370
H	-3.647153	1.928928	2.848154
H	-0.285365	0.917235	1.864119
H	-5.024974	2.869689	0.270658
H	-5.584167	3.134490	1.920232
H	-4.104583	3.913667	1.368069
H	3.097922	-0.287582	-1.536372
H	1.921050	0.195137	2.575686

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	1.882603
Cl2	C13	1.721001
S3	P4	2.062145
S3	C8	1.835085
P4	O7	1.479406
P4	O6	1.588364
P4	O5	1.619879
O5	C11	1.362680
O6	C12	1.451600
C8	H20	1.091387
C8	H19	1.088825
C8	C9	1.516613
C9	H22	1.091966
C9	H21	1.093293
C9	C10	1.518700
C10	H23	1.089891
C10	H25	1.091597
C10	H24	1.090701
C11	C14	1.385633
C11	C13	1.392113
C12	H27	1.088097
C12	C15	1.506368
C12	H26	1.092310
C13	C16	1.384264
C14	C17	1.386082
C14	H28	1.081537
C15	H31	1.089697
C15	H29	1.089368
C15	H30	1.090129
C16	C18	1.385813
C16	H32	1.081561
C17	H33	1.080989
C17	C18	1.385360

Solvation input


CPCM Dielectric	-0.02717447Eh
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	-4428.05576933	Eh
Nuclear Repulsion	2277.13009350	Eh
Electronic Energy	-6705.18586283	Eh
One Electron Energy	-10666.33213303	Eh
Two Electron Energy	3961.14627020	Eh
Potential Energy	-8847.46699709	Eh
Kinetic Energy	4419.41122777	Eh
Virial Ratio	2.00195604
Dispersion correction	-0.019160861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.59043	67.20497	-0.38546
y	0.35379	-1.30367	-0.94988
z	-6.04036	7.86108	1.82072
μ [Debye]			5.31101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05576933	Eh
Final Single Point Energy	-4428.07493019
CPCM Dielectric	-0.02717447	Eh
Nuclear Repulsion	2277.1300935	Eh
Dispersion correction	-0.019160861	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License