Cadusafos_CONF585_water

Title:	Cadusafos_CONF585_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386902
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_CONF585_water
S	1.671816	0.275823	-0.931129
S	-0.910154	-1.547974	-0.834349
P	0.208707	-0.331310	0.413767
O	-0.712624	0.925062	0.795109
O	0.714020	-0.945239	1.671893
C	3.102312	0.582797	0.205751
C	-2.318014	-1.972311	0.301700
C	2.868170	1.819524	1.063929
C	-3.597204	-2.036903	-0.523197
C	4.324246	0.688261	-0.691861
C	-2.012508	-3.274374	1.015906
C	4.003468	2.066721	2.048385
C	-4.053202	-0.701954	-1.085208
C	-1.252576	1.817569	-0.197133
C	-2.407235	2.567680	0.413500
H	3.190132	-0.303407	0.835859
H	-2.407708	-1.160023	1.026182
H	1.940185	1.706394	1.627185
H	2.735464	2.688339	0.414627
H	-3.484512	-2.773158	-1.324118
H	-4.371266	-2.431502	0.141183
H	4.446999	-0.198717	-1.312623
H	5.221694	0.781784	-0.080628
H	4.271424	1.561939	-1.342997
H	-1.095811	-3.206568	1.599504
H	-1.910010	-4.099419	0.310591
H	-2.828183	-3.516401	1.699648
H	4.188033	1.188663	2.669706
H	3.752388	2.892630	2.713930
H	4.936977	2.324785	1.549154
H	-3.343746	-0.297858	-1.807516
H	-4.178106	0.036028	-0.290955
H	-5.012603	-0.806592	-1.592043
H	-1.583861	1.251326	-1.071135
H	-0.464529	2.500940	-0.518267
H	-2.093407	3.161559	1.272003
H	-2.820848	3.248454	-0.330250
H	-3.202154	1.891275	0.727562

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	1.852849
S1	P3	2.077990
S2	P3	2.071211
S2	C7	1.858155
P3	O5	1.488332
P3	O4	1.603977
O4	C14	1.439674
C6	H16	1.090920
C6	C10	1.519853
C6	C8	1.523412
C7	C9	1.523468
C7	C11	1.516177
C7	H17	1.092122
C8	H19	1.092723
C8	H18	1.091427
C8	C12	1.522879
C9	H20	1.093730
C9	H21	1.093746
C9	C13	1.518512
C10	H22	1.089561
C10	H23	1.089846
C10	H24	1.090909
C11	H26	1.090263
C11	H25	1.088815
C11	H27	1.091515
C12	H28	1.091371
C12	H30	1.089618
C12	H29	1.090008
C13	H33	1.090083
C13	H32	1.091355
C13	H31	1.090115
C14	C15	1.506246
C14	H34	1.092822
C14	H35	1.091394
C15	H36	1.090049
C15	H38	1.089979
C15	H37	1.089813

Solvation input


CPCM Dielectric	-0.02868268Eh
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	-1683.31681902	Eh
Nuclear Repulsion	1564.01214169	Eh
Electronic Energy	-3247.32896070	Eh
One Electron Energy	-5425.88939089	Eh
Two Electron Energy	2178.56043019	Eh
Potential Energy	-3361.86160284	Eh
Kinetic Energy	1678.54478382	Eh
Virial Ratio	2.00284296
Dispersion correction	-0.018061717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.88004	3.92272	-0.95732
y	8.37463	-7.15785	1.21678
z	3.66250	-4.63961	-0.97712
μ [Debye]			4.65349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31681902	Eh
Final Single Point Energy	-1683.33488073
CPCM Dielectric	-0.02868268	Eh
Nuclear Repulsion	1564.01214169	Eh
Dispersion correction	-0.018061717	Eh

Report data

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