Cadusafos_CONF809_water

Title:	Cadusafos_CONF809_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386883
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_CONF809_water
S	1.643379	0.703910	-0.602069
S	-0.647618	-1.643770	-0.413029
P	-0.132040	0.208817	0.346692
O	-1.178975	1.186444	-0.372252
O	-0.100312	0.280269	1.834594
C	2.909384	0.091099	0.601405
C	-1.963217	-2.190406	0.769957
C	4.202419	0.849110	0.317933
C	-3.210237	-1.315048	0.732345
C	3.084226	-1.409592	0.486862
C	-2.235139	-3.647633	0.431322
C	4.137656	2.341073	0.597937
C	-3.887678	-1.190254	-0.621669
C	-1.188198	2.606267	-0.095210
C	-2.514828	3.162064	-0.541709
H	2.550467	0.358034	1.596403
H	-1.519289	-2.136561	1.764362
H	4.522619	0.664743	-0.711610
H	4.966584	0.396623	0.956087
H	-3.910584	-1.749438	1.452289
H	-2.971673	-0.323074	1.120813
H	3.841391	-1.742374	1.199354
H	3.412671	-1.695035	-0.512859
H	2.163174	-1.947332	0.709143
H	-1.343245	-4.260663	0.557680
H	-2.594866	-3.780030	-0.589104
H	-3.000869	-4.032506	1.106575
H	5.120502	2.796344	0.475050
H	3.808910	2.533404	1.620540
H	3.452222	2.858712	-0.073391
H	-3.237778	-0.719752	-1.359668
H	-4.783976	-0.575563	-0.537406
H	-4.194679	-2.158699	-1.017736
H	-0.365222	3.075088	-0.637528
H	-1.034681	2.779602	0.971337
H	-2.526737	4.238039	-0.368584
H	-2.682550	2.993717	-1.605507
H	-3.340928	2.723125	0.017746

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	1.851123
S1	P3	2.073012
S2	P3	2.067626
S2	C7	1.851774
P3	O5	1.489955
P3	O4	1.602719
O4	C14	1.446629
C6	H16	1.090916
C6	C10	1.515178
C6	C8	1.525410
C7	C9	1.524049
C7	H17	1.090327
C7	C11	1.520568
C8	H19	1.093587
C8	C12	1.519391
C8	H18	1.093836
C9	C13	1.519162
C9	H20	1.094303
C9	H21	1.091711
C10	H23	1.090319
C10	H22	1.091644
C10	H24	1.089454
C11	H25	1.089609
C11	H26	1.090047
C11	H27	1.091071
C12	H28	1.090119
C12	H29	1.091230
C12	H30	1.090161
C13	H32	1.090090
C13	H31	1.090131
C13	H33	1.090415
C14	H35	1.091391
C14	C15	1.506061
C14	H34	1.091417
C15	H37	1.090017
C15	H36	1.089879
C15	H38	1.089999

Solvation input


CPCM Dielectric	-0.02404329Eh
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	-1683.31670122	Eh
Nuclear Repulsion	1565.38036588	Eh
Electronic Energy	-3248.69706710	Eh
One Electron Energy	-5429.11840450	Eh
Two Electron Energy	2180.42133740	Eh
Potential Energy	-3361.86559687	Eh
Kinetic Energy	1678.54889565	Eh
Virial Ratio	2.00284043
Dispersion correction	-0.017448050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04105	3.06079	0.01974
y	0.77806	-0.67178	0.10628
z	2.44378	-2.66509	-0.22131
μ [Debye]			0.62604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31670122	Eh
Final Single Point Energy	-1683.33414927
CPCM Dielectric	-0.02404329	Eh
Nuclear Repulsion	1565.38036588	Eh
Dispersion correction	-0.017448050	Eh

Report data

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