Ethoprophos_CONF1051_water

Title:	Ethoprophos_CONF1051_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383877
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_CONF1051_water
S	2.067382	-0.706590	0.437227
S	-0.716569	1.002226	0.726118
P	0.149559	-0.545444	-0.339409
O	-0.601384	-1.822727	0.262194
O	0.093716	-0.404292	-1.820860
C	3.013770	0.308155	-0.763204
C	-2.377855	1.030638	-0.057813
C	2.746268	1.799794	-0.690760
C	-3.099192	2.307360	0.341634
C	3.060939	2.421434	0.658120
C	-4.495975	2.343539	-0.260427
C	-0.419536	-3.136050	-0.320645
C	-1.747671	-3.846302	-0.327910
H	2.830783	-0.087627	-1.760479
H	4.053951	0.090162	-0.514339
H	-2.930667	0.150871	0.269986
H	-2.254979	0.983589	-1.139581
H	3.366977	2.263104	-1.462472
H	1.711767	2.008167	-0.972287
H	-3.165859	2.374320	1.429889
H	-2.525646	3.172882	0.004020
H	4.098522	2.239998	0.943830
H	2.424384	2.020455	1.447776
H	2.908558	3.500338	0.632252
H	-5.102506	1.509239	0.094291
H	-4.459781	2.290358	-1.349413
H	-5.010794	3.265714	0.008993
H	0.311832	-3.671082	0.285951
H	-0.022118	-3.053435	-1.333510
H	-2.474433	-3.325349	-0.950749
H	-1.614122	-4.848796	-0.734374
H	-2.155346	-3.946422	0.677993

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	1.834773
S1	P3	2.075374
S2	C7	1.837179
S2	P3	2.069011
P3	O5	1.489208
P3	O4	1.599154
O4	C12	1.448305
C6	C8	1.517166
C6	H15	1.091527
C6	H14	1.088432
C7	C9	1.519837
C7	H17	1.089740
C7	H16	1.089515
C8	H18	1.093378
C8	H19	1.092185
C8	C10	1.518200
C9	H20	1.092349
C9	H21	1.091818
C9	C11	1.521443
C10	H24	1.089919
C10	H22	1.091388
C10	H23	1.090662
C11	H27	1.089969
C11	H26	1.090884
C11	H25	1.090762
C12	H28	1.090466
C12	H29	1.091175
C12	C13	1.506139
C13	H31	1.089974
C13	H30	1.089726
C13	H32	1.089983

Solvation input


CPCM Dielectric	-0.02378982Eh
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	-1604.68172900	Eh
Nuclear Repulsion	1270.46608407	Eh
Electronic Energy	-2875.14781307	Eh
One Electron Energy	-4735.32739206	Eh
Two Electron Energy	1860.17957899	Eh
Potential Energy	-3205.00614548	Eh
Kinetic Energy	1600.32441648	Eh
Virial Ratio	2.00272277
Dispersion correction	-0.012731233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.86361	8.65531	-0.20831
y	6.76351	-6.96748	-0.20396
z	-2.52965	2.83944	0.30979
μ [Debye]			1.08127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.681729	Eh
Final Single Point Energy	-1604.69446023
CPCM Dielectric	-0.02378982	Eh
Nuclear Repulsion	1270.46608407	Eh
Dispersion correction	-0.012731233	Eh

Report data

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