Cadusafos_CONF560_water

Title:	Cadusafos_CONF560_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386907
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_CONF560_water
S	1.360979	0.481423	1.269988
S	-0.870555	-0.526748	-1.032035
P	-0.539961	0.809319	0.521430
O	-0.446980	2.196363	-0.270150
O	-1.523505	0.752181	1.637607
C	2.415069	0.599149	-0.254797
C	-0.926383	-2.114140	-0.079164
C	3.095094	-0.738769	-0.513233
C	-2.336441	-2.413422	0.415533
C	3.370831	1.767117	-0.096297
C	-0.345309	-3.198364	-0.969818
C	4.057262	-1.200387	0.567871
C	-3.372720	-2.625845	-0.674815
C	-1.557038	3.125129	-0.311414
C	-2.675980	2.651677	-1.204094
H	1.746461	0.803668	-1.091710
H	-0.265402	-1.982911	0.780962
H	3.632972	-0.641664	-1.461124
H	2.324937	-1.496417	-0.675234
H	-2.268197	-3.312925	1.035270
H	-2.659296	-1.611525	1.080761
H	2.827571	2.706154	0.000311
H	4.007064	1.836166	-0.981027
H	4.019789	1.661914	0.772848
H	-0.878347	-3.293728	-1.916218
H	-0.409028	-4.159057	-0.455656
H	0.703840	-3.005430	-1.191008
H	3.562056	-1.313164	1.534237
H	4.890082	-0.508864	0.698237
H	4.480015	-2.171186	0.308922
H	-3.462521	-1.750930	-1.320882
H	-4.354084	-2.806408	-0.235466
H	-3.136108	-3.484003	-1.304828
H	-1.123964	4.049466	-0.688600
H	-1.912451	3.312919	0.702625
H	-2.324218	2.448878	-2.215472
H	-3.162133	1.756553	-0.815744
H	-3.431072	3.436107	-1.263591

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	1.857400
S1	P3	2.069161
S2	P3	2.075481
S2	C7	1.852267
P3	O4	1.599730
P3	O5	1.488783
O4	C14	1.447943
C6	C10	1.517482
C6	H16	1.090545
C6	C8	1.522908
C7	C9	1.523994
C7	H17	1.092673
C7	C11	1.518701
C8	H18	1.094184
C8	H19	1.092436
C8	C12	1.519093
C9	H20	1.094457
C9	H21	1.090781
C9	C13	1.519163
C10	H22	1.089153
C10	H23	1.091928
C10	H24	1.089783
C11	H26	1.091492
C11	H27	1.089432
C11	H25	1.090365
C12	H30	1.090058
C12	H28	1.091701
C12	H29	1.090316
C13	H32	1.090278
C13	H33	1.090567
C13	H31	1.091303
C14	H34	1.088219
C14	H35	1.090806
C14	C15	1.507669
C15	H36	1.089839
C15	H38	1.090428
C15	H37	1.090141

Solvation input


CPCM Dielectric	-0.02614554Eh
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	-1683.31408190	Eh
Nuclear Repulsion	1587.37157088	Eh
Electronic Energy	-3270.68565279	Eh
One Electron Energy	-5472.64437948	Eh
Two Electron Energy	2201.95872669	Eh
Potential Energy	-3361.86209630	Eh
Kinetic Energy	1678.54801439	Eh
Virial Ratio	2.00283940
Dispersion correction	-0.018600444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.75993	-2.74074	1.01920
y	-10.48394	10.12047	-0.36348
z	-8.57174	6.80503	-1.76671
μ [Debye]			5.26596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3140819	Eh
Final Single Point Energy	-1683.33268235
CPCM Dielectric	-0.02614554	Eh
Nuclear Repulsion	1587.37157088	Eh
Dispersion correction	-0.018600444	Eh

Report data

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