Ethoprophos_CONF108_water

Title:	Ethoprophos_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383872
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_CONF108_water
S	1.779049	-0.383729	1.093888
S	-0.705306	0.929366	-0.840663
P	0.392646	-0.781196	-0.404747
O	-0.541169	-1.777662	0.427558
O	0.958995	-1.296998	-1.679893
C	3.166263	0.268502	0.085178
C	-1.294608	1.489952	0.799902
C	2.935747	1.613553	-0.576762
C	-2.585072	0.841895	1.266292
C	2.570514	2.728961	0.384779
C	-3.766994	1.095523	0.347665
C	-1.277820	-2.838091	-0.226496
C	-2.414043	-2.339757	-1.085185
H	3.438670	-0.493876	-0.642854
H	3.982985	0.331995	0.806373
H	-1.425675	2.566752	0.680000
H	-0.486897	1.349237	1.519723
H	3.868102	1.862192	-1.090825
H	2.177659	1.524286	-1.356738
H	-2.436527	-0.229116	1.407615
H	-2.799297	1.252099	2.257176
H	1.604133	2.555475	0.859228
H	2.510908	3.683954	-0.136975
H	3.315277	2.828777	1.175969
H	-4.671169	0.630693	0.740988
H	-3.597712	0.688851	-0.650280
H	-3.962516	2.164037	0.241712
H	-1.653482	-3.451389	0.590084
H	-0.585132	-3.447425	-0.808816
H	-2.065430	-1.769343	-1.945840
H	-2.961912	-3.202833	-1.464561
H	-3.111777	-1.724575	-0.517775

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	1.835011
S1	P3	2.079904
S2	C7	1.831116
S2	P3	2.078832
P3	O5	1.487548
P3	O4	1.599277
O4	C12	1.447395
C6	H15	1.091416
C6	H14	1.088787
C6	C8	1.516728
C7	H16	1.091354
C7	C9	1.517496
C7	H17	1.091027
C8	H18	1.093329
C8	H19	1.091343
C8	C10	1.517264
C9	H21	1.093623
C9	C11	1.518270
C9	H20	1.090460
C10	H23	1.089859
C10	H24	1.091154
C10	H22	1.090455
C11	H26	1.090840
C11	H27	1.091411
C11	H25	1.090093
C12	H29	1.090963
C12	H28	1.088145
C12	C13	1.508869
C13	H30	1.089784
C13	H32	1.089603
C13	H31	1.090407

Solvation input


CPCM Dielectric	-0.02497642Eh
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	-1604.67935702	Eh
Nuclear Repulsion	1319.87657374	Eh
Electronic Energy	-2924.55593076	Eh
One Electron Energy	-4833.84074255	Eh
Two Electron Energy	1909.28481179	Eh
Potential Energy	-3205.01853003	Eh
Kinetic Energy	1600.33917300	Eh
Virial Ratio	2.00271204
Dispersion correction	-0.015912997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.54705	8.74318	-0.80387
y	8.31804	-7.60828	0.70976
z	2.65194	-1.28764	1.36430
μ [Debye]			4.41078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67935702	Eh
Final Single Point Energy	-1604.69527002
CPCM Dielectric	-0.02497642	Eh
Nuclear Repulsion	1319.87657374	Eh
Dispersion correction	-0.015912997	Eh

Report data

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