Ethoprophos_CONF153_water

Title:	Ethoprophos_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383863
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF153_water
S	1.254529	0.878990	0.817931
S	-1.914752	0.095816	0.708666
P	-0.157760	-0.072365	-0.379157
O	0.119027	-1.644605	-0.363774
O	-0.176864	0.433179	-1.777180
C	2.576946	1.182874	-0.417227
C	-2.243220	1.892989	0.505222
C	3.289333	-0.061992	-0.912611
C	-2.979829	2.245741	-0.772787
C	3.986024	-0.852899	0.179999
C	-4.364788	1.631378	-0.871458
C	0.296864	-2.433032	0.829663
C	1.155152	-3.623975	0.491376
H	3.271280	1.839196	0.110671
H	2.149979	1.757680	-1.237041
H	-1.298087	2.429730	0.591968
H	-2.838123	2.154627	1.381647
H	2.594949	-0.701515	-1.461686
H	4.026609	0.275495	-1.646367
H	-3.060931	3.336221	-0.793968
H	-2.377716	1.968128	-1.638776
H	4.701293	-0.230928	0.720729
H	4.533792	-1.695414	-0.242153
H	3.278210	-1.253487	0.906616
H	-4.984685	1.914657	-0.019351
H	-4.322413	0.542072	-0.904681
H	-4.873104	1.965385	-1.775920
H	-0.685522	-2.747880	1.185874
H	0.766006	-1.831883	1.611721
H	1.275193	-4.239865	1.382370
H	0.699636	-4.241830	-0.282017
H	2.146990	-3.319181	0.157616

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.834870
S1	P3	2.081503
S2	C7	1.838236
S2	P3	2.073322
P3	O4	1.596492
P3	O5	1.486744
O4	C12	1.441366
C6	H14	1.091574
C6	C8	1.517429
C6	H15	1.088484
C7	C9	1.516685
C7	H17	1.091093
C7	H16	1.090363
C8	H18	1.092082
C8	H19	1.093559
C8	C10	1.518127
C9	H20	1.093697
C9	H21	1.090663
C9	C11	1.518318
C10	H23	1.089997
C10	H24	1.090616
C10	H22	1.091259
C11	H26	1.090636
C11	H27	1.089953
C11	H25	1.091149
C12	H28	1.091374
C12	C13	1.506467
C12	H29	1.092286
C13	H31	1.089668
C13	H30	1.089771
C13	H32	1.089971

Solvation input


CPCM Dielectric	-0.02659820Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.68226200	Eh
Nuclear Repulsion	1296.59316347	Eh
Electronic Energy	-2901.27542547	Eh
One Electron Energy	-4787.38116847	Eh
Two Electron Energy	1886.10574300	Eh
Potential Energy	-3205.01104065	Eh
Kinetic Energy	1600.32877866	Eh
Virial Ratio	2.00272037
Dispersion correction	-0.014322914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94521	-4.25787	0.68734
y	-2.44142	2.50525	0.06383
z	-0.82641	2.51049	1.68408
μ [Debye]			4.62623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.682262	Eh
Final Single Point Energy	-1604.69658491
CPCM Dielectric	-0.0265982	Eh
Nuclear Repulsion	1296.59316347	Eh
Dispersion correction	-0.014322914	Eh

Report data

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