Profenofos_CONF343_water

Title:	Profenofos_CONF343_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395295
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_CONF343_water
Br	4.467136	-0.756299	-0.107673
Cl	-0.062351	0.738511	2.641101
S	-2.478785	-1.393433	-1.455527
P	-2.477889	0.620692	-1.040414
O	-1.306660	0.911294	0.060001
O	-3.753859	0.889696	-0.146726
O	-2.322924	1.415301	-2.279753
C	-3.084128	-2.195791	0.082765
C	-2.135902	-2.167526	1.265234
C	-0.781611	-2.802569	1.001457
C	0.000490	0.555631	-0.049296
C	-4.388083	2.195565	-0.080447
C	0.717116	0.423762	1.137539
C	0.643685	0.319930	-1.255497
C	-3.555204	3.206562	0.665587
C	2.046895	0.040137	1.129568
C	1.972517	-0.072251	-1.276712
C	2.663034	-0.216874	-0.085086
H	-3.258923	-3.222106	-0.245479
H	-4.053970	-1.768776	0.330651
H	-2.021947	-1.146841	1.630684
H	-2.641464	-2.712414	2.067305
H	-0.888995	-3.848139	0.707374
H	-0.234305	-2.292268	0.207967
H	-0.161466	-2.772543	1.897333
H	-4.615177	2.533835	-1.091934
H	-5.329276	2.009233	0.431787
H	0.129434	0.448443	-2.197979
H	-3.283434	2.849887	1.658717
H	-2.647332	3.476794	0.125821
H	-4.144472	4.115875	0.786658
H	2.577731	-0.056417	2.066795
H	2.447789	-0.254260	-2.230593

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	1.883155
Cl2	C13	1.722595
S3	C8	1.837542
S3	P4	2.056458
P4	O7	1.480331
P4	O6	1.580867
P4	O5	1.633138
O5	C11	1.359074
O6	C12	1.453247
C8	H20	1.088294
C8	C9	1.515970
C8	H19	1.091613
C9	H21	1.090109
C9	H22	1.093533
C9	C10	1.518869
C10	H24	1.090677
C10	H25	1.089989
C10	H23	1.091436
C11	C14	1.387147
C11	C13	1.392666
C12	H27	1.087634
C12	H26	1.090461
C12	C15	1.507438
C13	C16	1.384032
C14	H28	1.081315
C14	C17	1.385659
C15	H29	1.089671
C15	H31	1.090296
C15	H30	1.090231
C16	H32	1.081436
C16	C18	1.386025
C17	C18	1.384811
C17	H33	1.081157

Solvation input


CPCM Dielectric	-0.02511484Eh
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	-4428.05459428	Eh
Nuclear Repulsion	2295.01471956	Eh
Electronic Energy	-6723.06931384	Eh
One Electron Energy	-10702.02187467	Eh
Two Electron Energy	3978.95256083	Eh
Potential Energy	-8847.46917849	Eh
Kinetic Energy	4419.41458421	Eh
Virial Ratio	2.00195501
Dispersion correction	-0.020117261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.47449	64.37170	-1.10279
y	3.22158	-3.95275	-0.73116
z	4.12294	-2.68739	1.43556
μ [Debye]			4.96241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.05459428	Eh
Final Single Point Energy	-4428.07471154
CPCM Dielectric	-0.02511484	Eh
Nuclear Repulsion	2295.01471956	Eh
Dispersion correction	-0.020117261	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License