Ethoprophos_CONF157_gas

Title:	Ethoprophos_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384034
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_CONF157_gas
S	1.831699	-0.845424	0.443814
S	-0.862552	0.899001	0.989955
P	0.115934	-0.167761	-0.522528
O	-0.690009	-1.533472	-0.742174
O	0.268150	0.606672	-1.767593
C	2.730697	0.737599	0.632562
C	-2.019892	1.863584	-0.053878
C	3.494916	1.152270	-0.612720
C	-3.148583	1.047712	-0.663300
C	4.254985	2.451746	-0.382749
C	-4.044544	0.365988	0.357785
C	-0.999237	-2.446649	0.312562
C	-2.183270	-3.284764	-0.104511
H	3.407297	0.568659	1.472148
H	2.021372	1.505462	0.947548
H	-1.434890	2.364569	-0.823360
H	-2.411663	2.628833	0.619282
H	4.188166	0.356335	-0.891888
H	2.798218	1.265859	-1.443384
H	-3.744557	1.731904	-1.274224
H	-2.737070	0.314259	-1.358936
H	4.974634	2.360551	0.432643
H	3.577592	3.270590	-0.135857
H	4.806666	2.742830	-1.276129
H	-4.509148	1.091541	1.027636
H	-3.486038	-0.338001	0.975314
H	-4.844913	-0.186580	-0.134153
H	-1.225115	-1.901641	1.233866
H	-0.127812	-3.077993	0.505058
H	-1.978969	-3.832449	-1.023584
H	-2.409715	-4.010547	0.676590
H	-3.068365	-2.668398	-0.259349

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	1.830242
S1	P3	2.082521
S2	P3	2.093567
S2	C7	1.832878
P3	O5	1.474145
P3	O4	1.600923
O4	C12	1.428979
C6	H15	1.091775
C6	C8	1.518786
C6	H14	1.091436
C7	H17	1.091895
C7	C9	1.520193
C7	H16	1.088722
C8	C10	1.522902
C8	H19	1.090089
C8	H18	1.091807
C9	H21	1.091424
C9	H20	1.093861
C9	C11	1.519904
C10	H23	1.091019
C10	H22	1.091364
C10	H24	1.089592
C11	H25	1.091322
C11	H26	1.090354
C11	H27	1.089920
C12	H28	1.094009
C12	C13	1.509411
C12	H29	1.093175
C13	H30	1.089217
C13	H32	1.089621
C13	H31	1.090026

Total SCF energy

	Value	Units
Total Energy	-1604.67191765	Eh
Nuclear Repulsion	1293.33369882	Eh
Electronic Energy	-2898.00561647	Eh
One Electron Energy	-4780.07565935	Eh
Two Electron Energy	1882.07004289	Eh
Potential Energy	-3205.02320682	Eh
Kinetic Energy	1600.35128917	Eh
Virial Ratio	2.00269980
Dispersion correction	-0.014011183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.86503	5.49832	-0.36672
y	3.46291	-3.57175	-0.10884
z	0.90836	0.04710	0.95546
μ [Debye]			2.61598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67191765	Eh
Final Single Point Energy	-1604.68592883
Nuclear Repulsion	1293.33369882	Eh
Dispersion correction	-0.014011183	Eh

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