Cadusafos_CONF110_water

Title:	Cadusafos_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386949
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_CONF110_water
S	1.678143	1.475599	-0.354292
S	-0.654334	-0.687873	-1.027168
P	0.086333	0.487585	0.519199
O	-0.930562	1.682245	0.817441
O	0.374809	-0.281807	1.758606
C	2.888964	0.080453	-0.535982
C	-1.572739	-2.009311	-0.113458
C	4.120940	0.375845	0.308814
C	-2.826391	-1.460753	0.554816
C	3.207392	-0.094833	-2.007466
C	-1.860092	-3.090496	-1.142974
C	3.865949	0.419001	1.805416
C	-3.584021	-2.524181	1.338327
C	-1.527319	2.505264	-0.208007
C	-3.024049	2.334139	-0.203861
H	2.403303	-0.822279	-0.159511
H	-0.885245	-2.397421	0.639556
H	4.576407	1.311550	-0.026745
H	4.847487	-0.411584	0.088048
H	-2.555535	-0.653267	1.237849
H	-3.476319	-1.020428	-0.205607
H	3.919684	-0.912321	-2.131182
H	3.654395	0.805052	-2.431476
H	2.314102	-0.337606	-2.581467
H	-0.949600	-3.434948	-1.632619
H	-2.552935	-2.740136	-1.909429
H	-2.311267	-3.954754	-0.656033
H	3.182247	1.222684	2.078831
H	4.798323	0.583947	2.345500
H	3.438645	-0.519340	2.161880
H	-4.009000	-3.290856	0.690800
H	-4.408189	-2.071360	1.889713
H	-2.936307	-3.019333	2.063850
H	-1.117238	2.261659	-1.191066
H	-1.244926	3.532906	0.018838
H	-3.463527	3.034591	-0.914378
H	-3.313459	1.327030	-0.503085
H	-3.448423	2.543558	0.778076

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	1.856214
S1	P3	2.067128
S2	P3	2.078831
S2	C7	1.850549
P3	O4	1.596946
P3	O5	1.487048
O4	C14	1.443961
C6	C8	1.522728
C6	H16	1.092027
C6	C10	1.515713
C7	C9	1.522875
C7	C11	1.520341
C7	H17	1.091012
C8	H18	1.093432
C8	C12	1.518783
C8	H19	1.093916
C9	H21	1.092948
C9	H20	1.091756
C9	C13	1.522751
C10	H22	1.091308
C10	H24	1.089212
C10	H23	1.090591
C11	H25	1.089677
C11	H26	1.090980
C11	H27	1.089776
C12	H29	1.090055
C12	H28	1.090005
C12	H30	1.090935
C13	H33	1.091372
C13	H32	1.090104
C13	H31	1.089811
C14	H34	1.092664
C14	H35	1.089611
C14	C15	1.506487
C15	H38	1.090023
C15	H36	1.090233
C15	H37	1.089753

Solvation input


CPCM Dielectric	-0.02776474Eh
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	-1683.31666077	Eh
Nuclear Repulsion	1575.57656107	Eh
Electronic Energy	-3258.89322184	Eh
One Electron Energy	-5449.20743139	Eh
Two Electron Energy	2190.31420956	Eh
Potential Energy	-3361.86778961	Eh
Kinetic Energy	1678.55112885	Eh
Virial Ratio	2.00283907
Dispersion correction	-0.018044384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.90814	4.38381	-0.52433
y	-9.77157	9.57912	-0.19245
z	-1.49301	-0.37974	-1.87275
μ [Debye]			4.96734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31666077	Eh
Final Single Point Energy	-1683.33470515
CPCM Dielectric	-0.02776474	Eh
Nuclear Repulsion	1575.57656107	Eh
Dispersion correction	-0.018044384	Eh

Report data

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