Profenofos_CONF837_water

Title:	Profenofos_CONF837_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395117
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_CONF837_water
Br	4.444656	-0.830346	-0.393576
Cl	0.143698	0.405689	2.816977
S	-2.655327	-0.939988	0.998339
P	-2.379372	0.686270	-0.237728
O	-1.068538	1.445804	0.371290
O	-3.497996	1.705361	0.229979
O	-2.273975	0.388998	-1.685778
C	-2.963105	-2.304158	-0.198592
C	-1.775267	-3.238128	-0.346248
C	-0.534126	-2.603892	-0.951076
C	0.184075	0.929957	0.173761
C	-3.668899	2.988862	-0.431028
C	0.871311	0.397386	1.258307
C	0.783905	0.957336	-1.074596
C	-4.619565	2.882687	-1.596888
C	2.145535	-0.124687	1.098802
C	2.054034	0.434812	-1.250437
C	2.718803	-0.111063	-0.162960
H	-3.267749	-1.879532	-1.153832
H	-3.822714	-2.835669	0.208984
H	-1.535241	-3.680680	0.623899
H	-2.113077	-4.062996	-0.980513
H	-0.113961	-1.835706	-0.300558
H	0.241709	-3.355018	-1.101021
H	-0.746270	-2.147902	-1.919525
H	-4.064106	3.648349	0.339234
H	-2.701723	3.388565	-0.741728
H	0.264330	1.397361	-1.914503
H	-4.788862	3.879702	-2.005244
H	-4.218216	2.259989	-2.395712
H	-5.584550	2.479298	-1.289818
H	2.664645	-0.536652	1.953494
H	2.505408	0.460263	-2.232635

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	1.883911
Cl2	C13	1.720157
S3	P4	2.061244
S3	C8	1.840742
P4	O6	1.583861
P4	O7	1.482001
P4	O5	1.632814
O5	C11	1.368998
O6	C12	1.453793
C8	H20	1.089748
C8	H19	1.088852
C8	C9	1.518243
C9	H21	1.093000
C9	H22	1.093990
C9	C10	1.519376
C10	H23	1.090790
C10	H24	1.090226
C10	H25	1.091249
C11	C13	1.390023
C11	C14	1.385258
C12	H27	1.091662
C12	H26	1.088308
C12	C15	1.508068
C13	C16	1.386236
C14	C17	1.384622
C14	H28	1.081214
C15	H31	1.090051
C15	H30	1.089474
C15	H29	1.090621
C16	H32	1.081522
C16	C18	1.385953
C17	H33	1.081249
C17	C18	1.386544

Solvation input


CPCM Dielectric	-0.02286904Eh
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	-4428.05365420	Eh
Nuclear Repulsion	2286.71951718	Eh
Electronic Energy	-6714.77317138	Eh
One Electron Energy	-10686.23828057	Eh
Two Electron Energy	3971.46510919	Eh
Potential Energy	-8847.46951307	Eh
Kinetic Energy	4419.41585887	Eh
Virial Ratio	2.00195451
Dispersion correction	-0.018829310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-65.00013	64.44582	-0.55431
y	4.01654	-3.86587	0.15067
z	-12.21408	11.88354	-0.33053
μ [Debye]			1.68454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.0536542	Eh
Final Single Point Energy	-4428.07248351
CPCM Dielectric	-0.02286904	Eh
Nuclear Repulsion	2286.71951718	Eh
Dispersion correction	-0.018829310	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License