Ethoprophos_CONF805_gas

Title:	Ethoprophos_CONF805_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383986
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF805_gas
S	1.465825	-0.275422	-0.930803
S	-1.410392	0.464434	0.670677
P	-0.459719	-0.960114	-0.513159
O	-0.332585	-2.084137	0.625600
O	-1.103764	-1.334379	-1.785821
C	2.144719	0.062624	0.735943
C	-1.541505	1.792629	-0.582350
C	3.001979	1.320556	0.729405
C	-1.915717	3.104360	0.090372
C	2.218087	2.593039	0.448489
C	-3.268934	3.082654	0.785597
C	-0.294060	-3.474416	0.270673
C	1.031987	-3.890250	-0.327072
H	2.725575	-0.806413	1.042667
H	1.316945	0.180453	1.437102
H	-2.288532	1.498418	-1.319011
H	-0.579763	1.886839	-1.088490
H	3.476107	1.390815	1.712277
H	3.817566	1.213806	0.009805
H	-1.131377	3.386354	0.796907
H	-1.917823	3.873620	-0.686155
H	1.392886	2.709739	1.153488
H	1.797234	2.589171	-0.556599
H	2.856557	3.471810	0.535183
H	-4.062747	2.798566	0.093741
H	-3.515167	4.065199	1.187332
H	-3.290057	2.376577	1.616320
H	-1.113857	-3.701592	-0.413251
H	-0.480106	-4.004656	1.204000
H	1.200589	-3.431141	-1.300226
H	1.863814	-3.627371	0.326210
H	1.042091	-4.972132	-0.463803

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	1.831178
S1	P3	2.085893
S2	C7	1.830675
S2	P3	2.081966
P3	O5	1.474631
P3	O4	1.605105
O4	C12	1.435386
C6	H15	1.091200
C6	H14	1.089357
C6	C8	1.522278
C7	H17	1.090872
C7	H16	1.089623
C7	C9	1.520930
C8	H18	1.093513
C8	C10	1.520728
C8	H19	1.092887
C9	C11	1.521514
C9	H21	1.093051
C9	H20	1.092658
C10	H24	1.089678
C10	H23	1.089649
C10	H22	1.091604
C11	H27	1.090455
C11	H26	1.089686
C11	H25	1.090647
C12	C13	1.512818
C12	H28	1.091526
C12	H29	1.089434
C13	H31	1.089871
C13	H30	1.089145
C13	H32	1.090535

Total SCF energy

	Value	Units
Total Energy	-1604.66936333	Eh
Nuclear Repulsion	1295.55926657	Eh
Electronic Energy	-2900.22862990	Eh
One Electron Energy	-4784.52832085	Eh
Two Electron Energy	1884.29969094	Eh
Potential Energy	-3205.01911078	Eh
Kinetic Energy	1600.34974745	Eh
Virial Ratio	2.00269917
Dispersion correction	-0.014430440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.40585	-3.69081	0.71504
y	11.88003	-11.47546	0.40457
z	6.22075	-5.24635	0.97440
μ [Debye]			3.23958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.66936333	Eh
Final Single Point Energy	-1604.68379377
Nuclear Repulsion	1295.55926657	Eh
Dispersion correction	-0.014430440	Eh

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