Ethoprophos_CONF26_water

Title:	Ethoprophos_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383856
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_CONF26_water
S	0.750028	0.981723	0.685993
S	-2.135239	-0.346894	-0.099391
P	-0.168304	-0.207631	-0.754352
O	0.382522	-1.699916	-0.593090
O	0.022729	0.271285	-2.148986
C	2.355793	1.337033	-0.128298
C	-2.877099	1.111684	-0.933791
C	3.299072	0.154317	-0.251929
C	-2.494373	2.458880	-0.351524
C	3.683868	-0.476073	1.074876
C	-2.851859	2.622094	1.114708
C	0.339172	-2.441195	0.642284
C	1.347455	-3.556657	0.565834
H	2.792721	2.111569	0.504767
H	2.149696	1.790409	-1.096717
H	-3.949224	0.937087	-0.829077
H	-2.641882	1.047520	-1.994682
H	2.877428	-0.595358	-0.923979
H	4.197320	0.528339	-0.750687
H	-1.429941	2.645295	-0.505103
H	-3.022141	3.209892	-0.945528
H	4.401125	-1.283144	0.925486
H	2.821323	-0.895605	1.593968
H	4.144244	0.256694	1.740085
H	-3.915322	2.445035	1.284532
H	-2.625465	3.631399	1.458474
H	-2.294715	1.928628	1.745692
H	-0.669027	-2.838889	0.778127
H	0.561282	-1.780164	1.483348
H	1.302510	-4.137479	1.486929
H	1.138364	-4.230887	-0.264415
H	2.362229	-3.172749	0.459924

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	1.835156
S1	P3	2.081464
S2	C7	1.836853
S2	P3	2.077788
P3	O4	1.598852
P3	O5	1.486895
O4	C12	1.441361
C6	H14	1.091597
C6	C8	1.517853
C6	H15	1.088973
C7	C9	1.516724
C7	H17	1.088547
C7	H16	1.091284
C8	C10	1.518509
C8	H19	1.093390
C8	H18	1.091534
C9	C11	1.517983
C9	H20	1.091491
C9	H21	1.093343
C10	H24	1.091511
C10	H23	1.090618
C10	H22	1.090018
C11	H26	1.090012
C11	H25	1.091395
C11	H27	1.090617
C12	H29	1.092558
C12	H28	1.092282
C12	C13	1.505568
C13	H30	1.089858
C13	H32	1.090123
C13	H31	1.089779

Solvation input


CPCM Dielectric	-0.02679424Eh
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	-1604.68130357	Eh
Nuclear Repulsion	1309.62683506	Eh
Electronic Energy	-2914.30813863	Eh
One Electron Energy	-4813.33546475	Eh
Two Electron Energy	1899.02732612	Eh
Potential Energy	-3205.00483058	Eh
Kinetic Energy	1600.32352701	Eh
Virial Ratio	2.00272306
Dispersion correction	-0.015050093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.97498	-7.73507	0.23990
y	1.14195	-1.09455	0.04740
z	7.88173	-6.18673	1.69500
μ [Debye]			4.35296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68130357	Eh
Final Single Point Energy	-1604.69635366
CPCM Dielectric	-0.02679424	Eh
Nuclear Repulsion	1309.62683506	Eh
Dispersion correction	-0.015050093	Eh

Report data

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