Ethoprophos_CONF619_water

Title:	Ethoprophos_CONF619_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383830
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_CONF619_water
S	1.048915	0.735074	-1.137726
S	-1.568001	0.149661	0.980104
P	-0.277689	-0.680923	-0.424489
O	0.633043	-1.609825	0.506972
O	-0.969800	-1.331838	-1.569546
C	1.724402	1.534599	0.373854
C	-2.888515	0.796686	-0.115786
C	3.225640	1.339301	0.494810
C	-2.493061	1.974813	-0.987005
C	3.659498	-0.100897	0.699958
C	-1.980022	3.177155	-0.213786
C	0.105545	-2.842688	1.056982
C	0.432230	-4.012449	0.164304
H	1.200997	1.148826	1.249258
H	1.474572	2.591401	0.290409
H	-3.676676	1.084089	0.582405
H	-3.269622	-0.033485	-0.709057
H	3.720596	1.759951	-0.383358
H	3.549944	1.946653	1.344268
H	-1.758204	1.662351	-1.730935
H	-3.388725	2.254514	-1.548605
H	4.741547	-0.161210	0.816785
H	3.387825	-0.728954	-0.149040
H	3.206232	-0.530005	1.594697
H	-1.805723	4.020421	-0.882269
H	-1.038703	2.962593	0.294909
H	-2.699391	3.498224	0.542269
H	-0.971833	-2.757818	1.217958
H	0.575115	-2.947656	2.033355
H	0.072704	-4.928456	0.633310
H	-0.049300	-3.923995	-0.808952
H	1.507066	-4.112596	0.015173

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	1.838586
S1	P3	2.067277
S2	C7	1.833950
S2	P3	2.080302
P3	O5	1.487906
P3	O4	1.599972
O4	C12	1.449385
C6	C8	1.518712
C6	H14	1.090461
C6	H15	1.089132
C7	H16	1.091453
C7	H17	1.089218
C7	C9	1.517692
C8	C10	1.518054
C8	H19	1.093448
C8	H18	1.092294
C9	H20	1.091366
C9	H21	1.093545
C9	C11	1.518783
C10	H24	1.090936
C10	H22	1.090007
C10	H23	1.090440
C11	H25	1.090113
C11	H26	1.091279
C11	H27	1.091877
C12	H29	1.088494
C12	C13	1.507295
C12	H28	1.092639
C13	H32	1.089744
C13	H30	1.090089
C13	H31	1.089460

Solvation input


CPCM Dielectric	-0.02575387Eh
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	-1604.68004953	Eh
Nuclear Repulsion	1310.42034870	Eh
Electronic Energy	-2915.10039823	Eh
One Electron Energy	-4815.07479822	Eh
Two Electron Energy	1899.97439998	Eh
Potential Energy	-3205.00605146	Eh
Kinetic Energy	1600.32600193	Eh
Virial Ratio	2.00272073
Dispersion correction	-0.014922342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.04570	-4.85002	0.19567
y	4.18522	-3.27786	0.90735
z	5.41003	-3.53735	1.87268
μ [Debye]			5.31261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68004953	Eh
Final Single Point Energy	-1604.69497187
CPCM Dielectric	-0.02575387	Eh
Nuclear Repulsion	1310.4203487	Eh
Dispersion correction	-0.014922342	Eh

Report data

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