Cadusafos_CONF184_water

Title:	Cadusafos_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386940
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_CONF184_water
S	1.491453	1.326528	-0.340856
S	-0.996834	-0.563158	-1.054803
P	-0.141868	0.428138	0.557772
O	-1.074469	1.663677	0.953012
O	0.148612	-0.401735	1.758924
C	2.592781	-0.154365	-0.555306
C	-2.204311	-1.745906	-0.303069
C	3.926021	0.119686	0.127169
C	-1.523552	-3.004061	0.215874
C	2.736061	-0.461132	-2.031830
C	-3.117454	-1.091144	0.717778
C	3.838323	0.307327	1.631504
C	-0.709564	-3.752813	-0.824982
C	-1.557342	2.638277	0.005754
C	-2.862474	3.195580	0.509437
H	2.105073	-0.993071	-0.054844
H	-2.798934	-2.008882	-1.182854
H	4.403870	0.986458	-0.337731
H	4.569756	-0.736200	-0.095243
H	-0.901982	-2.758749	1.078313
H	-2.319519	-3.655629	0.588131
H	3.373807	-1.337850	-2.158124
H	3.193977	0.367109	-2.572719
H	1.772382	-0.679119	-2.489848
H	-3.911897	-1.791086	0.981562
H	-3.585844	-0.189068	0.325468
H	-2.590961	-0.838036	1.637654
H	3.360311	-0.548177	2.110936
H	3.269697	1.198129	1.898139
H	4.834181	0.413684	2.061747
H	-1.311153	-3.993032	-1.703804
H	-0.334081	-4.691027	-0.416211
H	0.152011	-3.173212	-1.158775
H	-1.695831	2.175815	-0.973960
H	-0.807588	3.425260	-0.092743
H	-3.627054	2.421127	0.573523
H	-2.751663	3.663513	1.487448
H	-3.214190	3.956490	-0.187146

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	1.857944
S1	P3	2.069390
S2	C7	1.849864
S2	P3	2.077025
P3	O5	1.488568
P3	O4	1.597660
O4	C14	1.442328
C6	C8	1.522631
C6	C10	1.514846
C6	H16	1.091673
C7	C9	1.521739
C7	H17	1.093963
C7	C11	1.518115
C8	H18	1.093511
C8	C12	1.518527
C8	H19	1.093802
C9	C13	1.518745
C9	H21	1.093929
C9	H20	1.091022
C10	H22	1.091469
C10	H24	1.089025
C10	H23	1.090060
C11	H27	1.089693
C11	H25	1.091165
C11	H26	1.089512
C12	H30	1.090025
C12	H29	1.089935
C12	H28	1.090980
C13	H32	1.090104
C13	H33	1.090718
C13	H31	1.091761
C14	H35	1.091410
C14	H34	1.092195
C14	C15	1.505873
C15	H37	1.089838
C15	H36	1.090168
C15	H38	1.089916

Solvation input


CPCM Dielectric	-0.02764096Eh
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	-1683.31570619	Eh
Nuclear Repulsion	1590.44269715	Eh
Electronic Energy	-3273.75840333	Eh
One Electron Energy	-5479.05307402	Eh
Two Electron Energy	2205.29467068	Eh
Potential Energy	-3361.87377737	Eh
Kinetic Energy	1678.55807118	Eh
Virial Ratio	2.00283436
Dispersion correction	-0.018573003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34827	-0.98474	-0.63647
y	-8.75387	8.73200	-0.02186
z	-1.75475	-0.08907	-1.84382
μ [Debye]			4.95829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31570619	Eh
Final Single Point Energy	-1683.33427919
CPCM Dielectric	-0.02764096	Eh
Nuclear Repulsion	1590.44269715	Eh
Dispersion correction	-0.018573003	Eh

Report data

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