Ethoprophos_CONF108_gas

Title:	Ethoprophos_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384039
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_CONF108_gas
S	1.712293	-0.329883	1.124495
S	-0.741622	0.914066	-0.875694
P	0.373087	-0.790035	-0.406802
O	-0.584245	-1.772934	0.427541
O	0.967691	-1.316988	-1.651089
C	3.109219	0.262956	0.094290
C	-1.301638	1.519369	0.755487
C	2.919624	1.619113	-0.562750
C	-2.572821	0.869617	1.276085
C	2.642147	2.751087	0.410949
C	-3.783090	1.090923	0.383830
C	-1.262171	-2.851198	-0.237462
C	-2.400375	-2.388006	-1.120461
H	3.323320	-0.507775	-0.644395
H	3.944692	0.288246	0.796834
H	-1.451672	2.590693	0.605836
H	-0.475966	1.411319	1.461207
H	3.838143	1.828546	-1.118989
H	2.124584	1.562190	-1.307584
H	-2.401543	-0.196121	1.429796
H	-2.768397	1.290667	2.266886
H	1.700133	2.600497	0.938157
H	2.577484	3.704797	-0.111827
H	3.430363	2.836771	1.160898
H	-4.670978	0.619668	0.804983
H	-3.626486	0.675554	-0.612043
H	-3.999872	2.154039	0.266467
H	-1.632337	-3.484131	0.568189
H	-0.541366	-3.432048	-0.815840
H	-2.045160	-1.804377	-1.968783
H	-2.923452	-3.259795	-1.515194
H	-3.121021	-1.786597	-0.567106

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	P3	2.085685
S1	C6	1.834171
S2	C7	1.827775
S2	P3	2.089592
P3	O4	1.605834
P3	O5	1.476307
O4	C12	1.436825
C6	H15	1.091890
C6	H14	1.088816
C6	C8	1.518818
C7	H16	1.092081
C7	C9	1.519574
C7	H17	1.091536
C8	H18	1.094048
C8	H19	1.090920
C8	C10	1.518700
C9	H21	1.094175
C9	C11	1.519818
C9	H20	1.090303
C10	H23	1.089513
C10	H24	1.091352
C10	H22	1.089961
C11	H26	1.090330
C11	H27	1.091322
C11	H25	1.089861
C12	H28	1.089358
C12	C13	1.513189
C12	H29	1.091544
C13	H30	1.089243
C13	H32	1.089599
C13	H31	1.090614

Total SCF energy

	Value	Units
Total Energy	-1604.66938408	Eh
Nuclear Repulsion	1319.08407317	Eh
Electronic Energy	-2923.75345725	Eh
One Electron Energy	-4831.66121033	Eh
Two Electron Energy	1907.90775308	Eh
Potential Energy	-3205.02800846	Eh
Kinetic Energy	1600.35862438	Eh
Virial Ratio	2.00269362
Dispersion correction	-0.015786770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.10841	8.57910	-0.52931
y	8.23937	-7.87795	0.36142
z	2.60950	-1.84694	0.76256
μ [Debye]			2.53198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.66938408	Eh
Final Single Point Energy	-1604.68517085
Nuclear Repulsion	1319.08407317	Eh
Dispersion correction	-0.015786770	Eh

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