Cadusafos_CONF646_water

Title:	Cadusafos_CONF646_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386896
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_CONF646_water
S	1.420136	1.185670	-0.733131
S	-0.637075	-1.369068	-0.950556
P	-0.322771	0.403584	0.078631
O	-1.438941	1.389455	-0.514427
O	-0.322775	0.254445	1.561879
C	2.718051	0.396978	0.328702
C	-1.721705	-2.303989	0.220597
C	3.937833	1.313130	0.249814
C	-3.107187	-1.681668	0.330977
C	3.000060	-1.025033	-0.111867
C	-1.739667	-3.733701	-0.297120
C	5.054343	0.872044	1.186243
C	-3.983460	-2.388836	1.355791
C	-1.959896	2.495846	0.259898
C	-0.959260	3.606250	0.465113
H	2.333470	0.410553	1.349771
H	-1.221235	-2.278282	1.189935
H	3.637997	2.330748	0.508663
H	4.308418	1.344384	-0.778644
H	-3.018504	-0.633321	0.621553
H	-3.586877	-1.693965	-0.650796
H	3.742728	-1.481769	0.543726
H	3.385343	-1.052821	-1.131844
H	2.107296	-1.646707	-0.068792
H	-2.283794	-4.373395	0.397529
H	-0.733135	-4.140736	-0.390280
H	-2.230611	-3.802597	-1.268956
H	5.867288	1.598084	1.172911
H	5.475498	-0.092148	0.902980
H	4.699044	0.793483	2.215123
H	-4.928652	-1.859602	1.477138
H	-3.498780	-2.422300	2.333172
H	-4.219258	-3.412286	1.064806
H	-2.334351	2.123591	1.214347
H	-2.813161	2.849000	-0.315846
H	-0.128755	3.303378	1.102169
H	-0.558866	3.969346	-0.481003
H	-1.463989	4.439130	0.955926

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	1.853135
S1	P3	2.075654
S2	P3	2.073718
S2	C7	1.849892
P3	O5	1.490727
P3	O4	1.602964
O4	C14	1.447437
C6	H16	1.091178
C6	C10	1.515172
C6	C8	1.527556
C7	C11	1.520668
C7	H17	1.091214
C7	C9	1.522835
C8	H18	1.091994
C8	H19	1.093634
C8	C12	1.522515
C9	H20	1.091481
C9	H21	1.092763
C9	C13	1.522559
C10	H23	1.090673
C10	H24	1.088743
C10	H22	1.090855
C11	H25	1.089871
C11	H27	1.090980
C11	H26	1.089708
C12	H30	1.091331
C12	H28	1.090042
C12	H29	1.089622
C13	H31	1.090047
C13	H32	1.091471
C13	H33	1.089827
C14	H35	1.088237
C14	H34	1.090763
C14	C15	1.508769
C15	H38	1.090568
C15	H37	1.089628
C15	H36	1.089638

Solvation input


CPCM Dielectric	-0.02360153Eh
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	-1683.31450216	Eh
Nuclear Repulsion	1554.66597308	Eh
Electronic Energy	-3237.98047524	Eh
One Electron Energy	-5407.61395056	Eh
Two Electron Energy	2169.63347532	Eh
Potential Energy	-3361.85463378	Eh
Kinetic Energy	1678.54013162	Eh
Virial Ratio	2.00284436
Dispersion correction	-0.017191386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.28668	-2.33841	-0.05173
y	-5.53187	5.44514	-0.08673
z	9.29463	-9.22411	0.07052
μ [Debye]			0.31307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31450216	Eh
Final Single Point Energy	-1683.33169355
CPCM Dielectric	-0.02360153	Eh
Nuclear Repulsion	1554.66597308	Eh
Dispersion correction	-0.017191386	Eh

Report data

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