Ethoprophos_CONF94_gas

Title:	Ethoprophos_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383968
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_CONF94_gas
S	0.782420	0.183958	1.163780
S	-2.243401	-0.508135	0.151795
P	-0.284708	-0.397229	-0.547426
O	0.012382	-1.943906	-0.819611
O	0.001139	0.452452	-1.718267
C	2.187764	1.048872	0.378725
C	-2.571938	1.248389	0.531999
C	3.207625	0.127644	-0.265710
C	-2.933962	2.074315	-0.690235
C	4.394487	0.913377	-0.806796
C	-3.275936	3.507550	-0.306234
C	0.070002	-2.942952	0.202999
C	1.484387	-3.445955	0.365823
H	2.638508	1.617601	1.194869
H	1.787652	1.762672	-0.340385
H	-1.708283	1.658460	1.059326
H	-3.397209	1.222582	1.246214
H	3.548013	-0.608489	0.465944
H	2.734461	-0.428287	-1.077277
H	-2.103531	2.059945	-1.396670
H	-3.782057	1.611256	-1.198488
H	4.901589	1.466840	-0.014765
H	4.080820	1.631038	-1.565702
H	5.127082	0.249776	-1.265120
H	-3.530055	4.095962	-1.187169
H	-2.436937	4.001377	0.185918
H	-4.128540	3.549345	0.373369
H	-0.598145	-3.745861	-0.109850
H	-0.310703	-2.557984	1.153071
H	1.503426	-4.266424	1.083314
H	1.883642	-3.814422	-0.577864
H	2.138727	-2.658942	0.737129

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	1.827397
S1	P3	2.098754
S2	C7	1.826983
S2	P3	2.082712
P3	O5	1.474630
P3	O4	1.598298
O4	C12	1.430784
C6	H15	1.089366
C6	H14	1.092114
C6	C8	1.517918
C7	H17	1.091715
C7	H16	1.091848
C7	C9	1.518905
C8	H19	1.091597
C8	H18	1.092279
C8	C10	1.522758
C9	H21	1.091792
C9	C11	1.522684
C9	H20	1.090354
C10	H24	1.089552
C10	H23	1.090579
C10	H22	1.091232
C11	H26	1.090870
C11	H27	1.091119
C11	H25	1.089427
C12	C13	1.509970
C12	H29	1.093514
C12	H28	1.090393
C13	H32	1.088769
C13	H30	1.090103
C13	H31	1.088907

Total SCF energy

	Value	Units
Total Energy	-1604.67167334	Eh
Nuclear Repulsion	1285.37935200	Eh
Electronic Energy	-2890.05102534	Eh
One Electron Energy	-4764.17891526	Eh
Two Electron Energy	1874.12788992	Eh
Potential Energy	-3205.02597950	Eh
Kinetic Energy	1600.35430616	Eh
Virial Ratio	2.00269776
Dispersion correction	-0.013574815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26261	-8.98501	0.27761
y	7.41098	-7.54790	-0.13692
z	0.90923	0.14832	1.05755
μ [Debye]			2.80085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67167334	Eh
Final Single Point Energy	-1604.68524815
Nuclear Repulsion	1285.379352	Eh
Dispersion correction	-0.013574815	Eh

Report data

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