Cadusafos_CONF763_water

Title:	Cadusafos_CONF763_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386887
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_CONF763_water
S	1.587618	0.817588	-0.785313
S	-0.693219	-1.604788	-0.681667
P	-0.254079	0.299992	0.015009
O	-1.259078	1.212102	-0.833935
O	-0.343502	0.415509	1.499165
C	2.735809	0.222326	0.541237
C	-1.777080	-2.263744	0.667020
C	3.963588	1.126469	0.533811
C	-3.150481	-1.605609	0.692280
C	3.082254	-1.237147	0.326741
C	-1.824762	-3.770399	0.464006
C	3.688542	2.565995	0.934482
C	-4.007111	-1.842496	-0.539366
C	-1.173693	2.654234	-0.916436
C	-1.079634	3.356768	0.415731
H	2.208862	0.350394	1.487637
H	-1.259517	-2.052133	1.602151
H	4.450999	1.084648	-0.444429
H	4.670677	0.685297	1.242430
H	-3.665813	-1.996013	1.575594
H	-3.036769	-0.533187	0.865142
H	3.599909	-1.387375	-0.620816
H	2.194666	-1.869063	0.334397
H	3.740211	-1.576741	1.128969
H	-2.228032	-4.049634	-0.509277
H	-2.466996	-4.212134	1.228035
H	-0.835860	-4.216440	0.562306
H	4.619312	3.128221	1.009354
H	3.194513	2.614031	1.906350
H	3.052324	3.079388	0.213596
H	-4.947770	-1.298600	-0.455243
H	-4.253597	-2.896245	-0.669134
H	-3.510621	-1.499534	-1.447871
H	-2.084769	2.945883	-1.435697
H	-0.328877	2.919092	-1.554605
H	-1.884257	3.061952	1.088634
H	-0.124096	3.189461	0.911801
H	-1.170770	4.428902	0.238267

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	1.852678
S1	P3	2.073709
S2	P3	2.075184
S2	C7	1.851468
P3	O5	1.491328
P3	O4	1.600835
O4	C14	1.447011
C6	H16	1.090755
C6	C10	1.515287
C6	C8	1.524786
C7	C9	1.523158
C7	H17	1.089551
C7	C11	1.521019
C8	H18	1.093742
C8	C12	1.519349
C8	H19	1.093960
C9	H21	1.092200
C9	H20	1.094635
C9	C13	1.518842
C10	H22	1.090137
C10	H23	1.089582
C10	H24	1.091697
C11	H27	1.089285
C11	H25	1.089898
C11	H26	1.091483
C12	H28	1.089971
C12	H29	1.091283
C12	H30	1.089964
C13	H32	1.089946
C13	H31	1.089834
C13	H33	1.090645
C14	H34	1.088462
C14	C15	1.508996
C14	H35	1.091386
C15	H38	1.090537
C15	H36	1.089556
C15	H37	1.089555

Solvation input


CPCM Dielectric	-0.02383169Eh
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	-1683.31367012	Eh
Nuclear Repulsion	1573.97854754	Eh
Electronic Energy	-3257.29221766	Eh
One Electron Energy	-5446.41356077	Eh
Two Electron Energy	2189.12134311	Eh
Potential Energy	-3361.85567160	Eh
Kinetic Energy	1678.54200147	Eh
Virial Ratio	2.00284275
Dispersion correction	-0.017653063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07000	0.27416	0.34416
y	-0.35012	0.44655	0.09642
z	7.03206	-7.18765	-0.15559
μ [Debye]			0.99081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31367012	Eh
Final Single Point Energy	-1683.33132319
CPCM Dielectric	-0.02383169	Eh
Nuclear Repulsion	1573.97854754	Eh
Dispersion correction	-0.017653063	Eh

Report data

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