Cadusafos_CONF500_water

Title:	Cadusafos_CONF500_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386914
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_CONF500_water
S	0.700641	0.763128	1.308135
S	-0.767520	-0.886214	-1.264194
P	-0.942512	0.713333	0.044182
O	-0.785752	1.867914	-1.051972
O	-2.161379	0.760709	0.897850
C	2.129258	0.765493	0.131053
C	-0.953944	-2.297623	-0.080717
C	2.862262	-0.565614	0.239295
C	-2.428898	-2.656420	0.062302
C	2.993343	1.973116	0.448349
C	-0.099130	-3.437679	-0.608456
C	3.981334	-0.704598	-0.782927
C	-2.676990	-3.730701	1.112240
C	-1.362032	3.181531	-0.865629
C	-0.706267	3.972535	0.239193
H	1.721530	0.870520	-0.876298
H	-0.552567	-1.966972	0.881602
H	2.144723	-1.375829	0.094203
H	3.262110	-0.679692	1.250695
H	-2.991054	-1.761105	0.330749
H	-2.811874	-2.985797	-0.907237
H	3.405998	1.916714	1.456847
H	2.426535	2.899511	0.362592
H	3.828668	2.033465	-0.250330
H	-0.445340	-3.779800	-1.585459
H	-0.145521	-4.285587	0.075438
H	0.947249	-3.147383	-0.698295
H	3.607893	-0.560983	-1.798574
H	4.420093	-1.701278	-0.731988
H	4.785754	0.012492	-0.618719
H	-3.747653	-3.897720	1.235603
H	-2.275812	-3.436355	2.084077
H	-2.228739	-4.687060	0.842099
H	-2.434808	3.081790	-0.693813
H	-1.223618	3.675338	-1.825432
H	-1.110386	4.985327	0.224975
H	-0.906252	3.552742	1.224642
H	0.372881	4.041427	0.101035

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	1.851074
S1	P3	2.073646
S2	P3	2.073890
S2	C7	1.851337
P3	O5	1.488835
P3	O4	1.599745
O4	C14	1.446517
C6	H16	1.091801
C6	C10	1.518444
C6	C8	1.523436
C7	C9	1.524690
C7	H17	1.093843
C7	C11	1.519521
C8	H19	1.093537
C8	H18	1.091953
C8	C12	1.522030
C9	H20	1.090721
C9	H21	1.093236
C9	C13	1.522498
C10	H23	1.089419
C10	H22	1.091116
C10	H24	1.090671
C11	H25	1.091532
C11	H26	1.090326
C11	H27	1.089611
C12	H30	1.090080
C12	H29	1.090172
C12	H28	1.091615
C13	H33	1.090196
C13	H32	1.091811
C13	H31	1.090611
C14	H35	1.088221
C14	H34	1.091017
C14	C15	1.508757
C15	H37	1.089647
C15	H36	1.090533
C15	H38	1.090135

Solvation input


CPCM Dielectric	-0.02703430Eh
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	-1683.31565810	Eh
Nuclear Repulsion	1579.49615887	Eh
Electronic Energy	-3262.81181697	Eh
One Electron Energy	-5456.71440425	Eh
Two Electron Energy	2193.90258729	Eh
Potential Energy	-3361.84729327	Eh
Kinetic Energy	1678.53163518	Eh
Virial Ratio	2.00285012
Dispersion correction	-0.018788752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.02045	-10.14539	1.87507
y	-8.17989	8.09532	-0.08457
z	0.18344	-0.99523	-0.81179
μ [Debye]			5.19798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3156581	Eh
Final Single Point Energy	-1683.33444685
CPCM Dielectric	-0.0270343	Eh
Nuclear Repulsion	1579.49615887	Eh
Dispersion correction	-0.018788752	Eh

Report data

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