Ethoprophos_CONF543_water

Title:	Ethoprophos_CONF543_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383834
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_CONF543_water
S	0.808819	0.408650	-1.319125
S	-1.557086	0.422521	1.161961
P	-0.577419	-0.725714	-0.263444
O	0.223453	-1.654792	0.760239
O	-1.448278	-1.395578	-1.266230
C	1.793095	1.209882	-0.000571
C	-2.941018	1.075616	0.150036
C	3.020715	0.416400	0.407964
C	-2.557839	2.067230	-0.932565
C	3.838832	1.169749	1.445875
C	-1.800152	3.281970	-0.428450
C	0.997909	-2.781569	0.282806
C	0.205568	-4.058314	0.404929
H	1.140232	1.419727	0.849082
H	2.079240	2.175229	-0.420640
H	-3.584669	1.549383	0.893251
H	-3.490376	0.228435	-0.257505
H	2.723139	-0.552760	0.810012
H	3.633461	0.217124	-0.473316
H	-1.987241	1.566217	-1.716469
H	-3.494285	2.384830	-1.399007
H	4.716929	0.594142	1.739172
H	3.256086	1.365176	2.347369
H	4.186291	2.129134	1.059529
H	-0.819377	3.013030	-0.033885
H	-2.349660	3.790409	0.365684
H	-1.643256	3.999245	-1.233978
H	1.889238	-2.810622	0.907053
H	1.324808	-2.612384	-0.745854
H	-0.676192	-4.049676	-0.235312
H	0.831824	-4.897606	0.101963
H	-0.110556	-4.232719	1.433261

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	1.830125
S1	P3	2.079158
S2	C7	1.834610
S2	P3	2.076047
P3	O4	1.597657
P3	O5	1.487512
O4	C12	1.448223
C6	C8	1.517750
C6	H15	1.090977
C6	H14	1.091868
C7	H16	1.091380
C7	H17	1.088852
C7	C9	1.517284
C8	C10	1.521220
C8	H18	1.090626
C8	H19	1.091706
C9	C11	1.517832
C9	H20	1.091376
C9	H21	1.093329
C10	H24	1.091059
C10	H22	1.090138
C10	H23	1.091089
C11	H25	1.090839
C11	H26	1.091384
C11	H27	1.089943
C12	H28	1.088575
C12	H29	1.092533
C12	C13	1.507580
C13	H32	1.089871
C13	H30	1.089717
C13	H31	1.090136

Solvation input


CPCM Dielectric	-0.02626857Eh
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	-1604.68211551	Eh
Nuclear Repulsion	1302.22612994	Eh
Electronic Energy	-2906.90824545	Eh
One Electron Energy	-4798.45109519	Eh
Two Electron Energy	1891.54284974	Eh
Potential Energy	-3205.00867627	Eh
Kinetic Energy	1600.32656076	Eh
Virial Ratio	2.00272167
Dispersion correction	-0.014767028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.28290	-7.96768	1.31522
y	6.27695	-5.35823	0.91871
z	4.06661	-3.07987	0.98674
μ [Debye]			4.78742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68211551	Eh
Final Single Point Energy	-1604.69688254
CPCM Dielectric	-0.02626857	Eh
Nuclear Repulsion	1302.22612994	Eh
Dispersion correction	-0.014767028	Eh

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