Cadusafos_CONF116_water

Title:	Cadusafos_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386945
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_CONF116_water
S	1.549166	1.491364	-0.459379
S	-0.366693	-1.165993	-0.565977
P	-0.118520	0.636048	0.437980
O	-1.288698	1.627946	-0.016700
O	-0.114685	0.504369	1.919882
C	2.993150	0.849427	0.513171
C	-1.498132	-2.101480	0.568626
C	3.090398	-0.668310	0.551247
C	-2.809273	-2.412112	-0.136820
C	3.070398	1.493580	1.884400
C	-0.767440	-3.351001	1.025938
C	3.281474	-1.316983	-0.807651
C	-3.621919	-1.186827	-0.515280
C	-1.583993	1.955186	-1.387820
C	-2.962379	2.559959	-1.449625
H	3.814971	1.232862	-0.098615
H	-1.693797	-1.461061	1.429683
H	2.223030	-1.090269	1.064040
H	3.951412	-0.903288	1.183752
H	-2.617544	-3.029478	-1.018809
H	-3.390526	-3.035240	0.549668
H	4.027664	1.238881	2.342513
H	2.281895	1.142295	2.545941
H	3.009756	2.578963	1.821974
H	-0.510510	-3.996963	0.185261
H	-1.407652	-3.922015	1.700695
H	0.149715	-3.105572	1.559686
H	4.202400	-0.970426	-1.279185
H	2.457151	-1.096786	-1.485168
H	3.345653	-2.400975	-0.712329
H	-3.131939	-0.601769	-1.293533
H	-3.780517	-0.535924	0.346265
H	-4.601819	-1.476621	-0.894763
H	-1.529714	1.054930	-2.004714
H	-0.836161	2.662840	-1.752405
H	-3.186759	2.825898	-2.482319
H	-3.724120	1.857719	-1.111277
H	-3.030634	3.466773	-0.849049

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	1.855539
S1	P3	2.077979
S2	P3	2.077708
S2	C7	1.855428
P3	O5	1.487746
P3	O4	1.599973
O4	C14	1.440227
C6	H16	1.093935
C6	C10	1.516961
C6	C8	1.521326
C7	H17	1.090798
C7	C11	1.518008
C7	C9	1.520933
C8	H19	1.093902
C8	H18	1.092398
C8	C12	1.517857
C9	H21	1.094262
C9	H20	1.093529
C9	C13	1.518206
C10	H24	1.088867
C10	H22	1.091374
C10	H23	1.087554
C11	H25	1.090879
C11	H26	1.091433
C11	H27	1.089172
C12	H30	1.090066
C12	H29	1.089506
C12	H28	1.091124
C13	H31	1.089978
C13	H33	1.090042
C13	H32	1.091370
C14	H34	1.092687
C14	C15	1.506492
C14	H35	1.092222
C15	H36	1.089737
C15	H38	1.089799
C15	H37	1.089894

Solvation input


CPCM Dielectric	-0.02658938Eh
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	-1683.31428724	Eh
Nuclear Repulsion	1596.73065628	Eh
Electronic Energy	-3280.04494352	Eh
One Electron Energy	-5491.55768951	Eh
Two Electron Energy	2211.51274599	Eh
Potential Energy	-3361.86300620	Eh
Kinetic Energy	1678.54871896	Eh
Virial Ratio	2.00283910
Dispersion correction	-0.019048605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.53414	3.63417	0.10003
y	-9.85748	9.12351	-0.73397
z	-1.62821	0.14497	-1.48325
μ [Debye]			4.21413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31428724	Eh
Final Single Point Energy	-1683.33333585
CPCM Dielectric	-0.02658938	Eh
Nuclear Repulsion	1596.73065628	Eh
Dispersion correction	-0.019048605	Eh

Report data

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