Ethoprophos_CONF522_water

Title:	Ethoprophos_CONF522_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383838
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_CONF522_water
S	1.444142	-0.173752	1.198416
S	-1.145437	0.428062	-1.021894
P	0.332379	-0.896388	-0.401663
O	-0.404284	-2.078438	0.382543
O	1.133299	-1.247130	-1.606672
C	2.807504	0.642469	0.281587
C	-2.163055	0.691554	0.483412
C	2.437135	1.929666	-0.431155
C	-1.748116	1.889933	1.316490
C	1.989507	3.042215	0.498719
C	-1.834385	3.213557	0.577466
C	-1.339824	-2.948776	-0.298678
C	-0.656074	-4.209813	-0.762002
H	3.234353	-0.088862	-0.402255
H	3.553605	0.832221	1.055330
H	-2.166265	-0.225066	1.072269
H	-3.175891	0.821580	0.099054
H	3.329720	2.247628	-0.976768
H	1.675707	1.736634	-1.189739
H	-2.412596	1.912154	2.184880
H	-0.741046	1.735573	1.706552
H	2.762459	3.274544	1.233271
H	1.084379	2.775295	1.044225
H	1.779031	3.954207	-0.059838
H	-1.571033	4.042958	1.233969
H	-2.844735	3.393943	0.205697
H	-1.155044	3.246384	-0.275703
H	-1.807679	-2.423544	-1.134711
H	-2.119735	-3.165364	0.429244
H	0.112698	-4.001028	-1.505426
H	-0.202202	-4.746664	0.070811
H	-1.395325	-4.868007	-1.219203

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	2.078093
S1	C6	1.834543
S2	C7	1.836007
S2	P3	2.079133
P3	O4	1.598403
P3	O5	1.488805
O4	C12	1.448028
C6	H15	1.091490
C6	H14	1.088432
C6	C8	1.517251
C7	H17	1.091089
C7	H16	1.089475
C7	C9	1.517335
C8	H18	1.093390
C8	H19	1.092009
C8	C10	1.517499
C9	H21	1.090947
C9	H20	1.093677
C9	C11	1.518413
C10	H24	1.089961
C10	H22	1.091329
C10	H23	1.089991
C11	H25	1.090072
C11	H27	1.091091
C11	H26	1.091585
C12	H29	1.088596
C12	H28	1.092570
C12	C13	1.507447
C13	H32	1.090295
C13	H30	1.089624
C13	H31	1.089856

Solvation input


CPCM Dielectric	-0.02631225Eh
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	-1604.68087084	Eh
Nuclear Repulsion	1312.21107703	Eh
Electronic Energy	-2916.89194787	Eh
One Electron Energy	-4818.49095199	Eh
Two Electron Energy	1901.59900412	Eh
Potential Energy	-3205.00717789	Eh
Kinetic Energy	1600.32630705	Eh
Virial Ratio	2.00272105
Dispersion correction	-0.015546006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.85696	2.53988	-1.31707
y	11.33544	-10.72065	0.61479
z	3.87890	-2.55501	1.32389
μ [Debye]			4.99729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68087084	Eh
Final Single Point Energy	-1604.69641684
CPCM Dielectric	-0.02631225	Eh
Nuclear Repulsion	1312.21107703	Eh
Dispersion correction	-0.015546006	Eh

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