Cadusafos_CONF143_water

Title:	Cadusafos_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386943
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF143_water
S	1.534655	1.109425	-0.359310
S	-1.048091	-0.720253	-1.066110
P	-0.143854	0.261954	0.525980
O	-1.048415	1.527450	0.900793
O	0.117361	-0.562686	1.736161
C	2.828789	-0.164562	0.013801
C	-2.428359	-1.694898	-0.303244
C	4.181966	0.516053	-0.163339
C	-1.935339	-2.998724	0.307708
C	2.679525	-1.383946	-0.872002
C	-3.284224	-0.881438	0.649124
C	4.459795	1.648398	0.811352
C	-1.215096	-3.918730	-0.662557
C	-1.458393	2.522097	-0.057333
C	-2.655280	3.254910	0.488992
H	2.702259	-0.437731	1.062209
H	-3.021819	-1.926728	-1.192441
H	4.290647	0.861811	-1.195292
H	4.932861	-0.267101	-0.027407
H	-1.302137	-2.786083	1.170969
H	-2.820515	-3.510788	0.696758
H	2.745335	-1.118559	-1.927449
H	1.733356	-1.899372	-0.709253
H	3.480947	-2.091186	-0.649889
H	-2.761877	-0.649072	1.576812
H	-4.165503	-1.467680	0.914264
H	-3.628679	0.048573	0.198354
H	5.485163	2.001844	0.702495
H	4.331752	1.318405	1.843576
H	3.802372	2.503337	0.652609
H	-0.274796	-3.489110	-1.010096
H	-1.829717	-4.129786	-1.539662
H	-0.982806	-4.871519	-0.186344
H	-1.705011	2.045470	-1.008752
H	-0.626961	3.210056	-0.226460
H	-2.949693	4.026728	-0.221902
H	-3.504736	2.586061	0.627732
H	-2.431659	3.742345	1.437590

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	2.078302
S1	C6	1.853925
S2	C7	1.853925
S2	P3	2.077769
P3	O5	1.487549
P3	O4	1.600061
O4	C14	1.440628
C6	H16	1.090775
C6	C10	1.514538
C6	C8	1.525026
C7	C9	1.521937
C7	H17	1.093897
C7	C11	1.516980
C8	H18	1.093749
C8	C12	1.519677
C8	H19	1.093458
C9	H21	1.094123
C9	H20	1.091504
C9	C13	1.518741
C10	H24	1.091696
C10	H22	1.090289
C10	H23	1.089673
C11	H26	1.091161
C11	H25	1.089700
C11	H27	1.089387
C12	H30	1.090103
C12	H28	1.090025
C12	H29	1.091227
C13	H33	1.090204
C13	H32	1.091612
C13	H31	1.090652
C14	C15	1.505996
C14	H34	1.092333
C14	H35	1.092324
C15	H38	1.089696
C15	H37	1.090038
C15	H36	1.089841

Solvation input


CPCM Dielectric	-0.02708397Eh
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	-1683.31506281	Eh
Nuclear Repulsion	1577.22268506	Eh
Electronic Energy	-3260.53774786	Eh
One Electron Energy	-5452.64379822	Eh
Two Electron Energy	2192.10605036	Eh
Potential Energy	-3361.85710865	Eh
Kinetic Energy	1678.54204585	Eh
Virial Ratio	2.00284355
Dispersion correction	-0.018045654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.60137	-1.11483	-0.51346
y	-5.56342	5.78669	0.22328
z	-0.70992	-0.78833	-1.49825
μ [Debye]			4.06548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31506281	Eh
Final Single Point Energy	-1683.33310846
CPCM Dielectric	-0.02708397	Eh
Nuclear Repulsion	1577.22268506	Eh
Dispersion correction	-0.018045654	Eh

Report data

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