Ethoprophos_CONF157_water

Title:	Ethoprophos_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383862
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_CONF157_water
S	1.839195	-0.807011	0.439012
S	-0.859478	0.942204	0.980723
P	0.108705	-0.151216	-0.499055
O	-0.691977	-1.512412	-0.739239
O	0.256347	0.597086	-1.774956
C	2.753684	0.772796	0.619364
C	-2.068238	1.867098	-0.045403
C	3.551901	1.150121	-0.613817
C	-3.164549	1.014653	-0.658338
C	4.312449	2.447530	-0.385476
C	-4.021517	0.280772	0.357417
C	-1.029664	-2.437540	0.314979
C	-2.236796	-3.231330	-0.108822
H	3.408825	0.609555	1.476007
H	2.048443	1.555528	0.903343
H	-1.515786	2.420485	-0.802809
H	-2.489118	2.598353	0.647300
H	4.248676	0.345681	-0.856970
H	2.883654	1.258300	-1.468906
H	-3.791643	1.692561	-1.243730
H	-2.739482	0.310554	-1.376584
H	5.005698	2.362509	0.452738
H	3.632716	3.273858	-0.171546
H	4.892326	2.717694	-1.268009
H	-4.488358	0.978320	1.055059
H	-3.439524	-0.432097	0.942901
H	-4.818071	-0.274891	-0.137537
H	-1.234509	-1.894412	1.240627
H	-0.174909	-3.094166	0.487981
H	-2.047481	-3.794875	-1.022354
H	-2.483538	-3.944372	0.677661
H	-3.103736	-2.589211	-0.264698

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	1.834287
S1	P3	2.074761
S2	P3	2.079108
S2	C7	1.835610
P3	O5	1.486498
P3	O4	1.597384
O4	C12	1.442661
C6	H15	1.091182
C6	C8	1.516661
C6	H14	1.090731
C7	C9	1.517975
C7	H17	1.091655
C7	H16	1.088625
C8	C10	1.521132
C8	H19	1.090612
C8	H18	1.091670
C9	C11	1.518135
C9	H21	1.091932
C9	H20	1.093385
C10	H23	1.091156
C10	H22	1.091066
C10	H24	1.090005
C11	H25	1.091429
C11	H26	1.090729
C11	H27	1.090064
C12	H28	1.092600
C12	C13	1.505615
C12	H29	1.091647
C13	H30	1.089938
C13	H32	1.090045
C13	H31	1.089893

Solvation input


CPCM Dielectric	-0.02669472Eh
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	-1604.68266236	Eh
Nuclear Repulsion	1291.79846738	Eh
Electronic Energy	-2896.48112974	Eh
One Electron Energy	-4777.68861169	Eh
Two Electron Energy	1881.20748196	Eh
Potential Energy	-3205.01176273	Eh
Kinetic Energy	1600.32910037	Eh
Virial Ratio	2.00272042
Dispersion correction	-0.014130979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.86326	5.31269	-0.55057
y	3.15947	-3.28088	-0.12141
z	0.87932	0.89847	1.77780
μ [Debye]			4.74060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68266236	Eh
Final Single Point Energy	-1604.69679334
CPCM Dielectric	-0.02669472	Eh
Nuclear Repulsion	1291.79846738	Eh
Dispersion correction	-0.014130979	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License