Cadusafos_CONF203_water

Title:	Cadusafos_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386938
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_CONF203_water
S	1.649380	1.069029	-0.362636
S	-0.675506	-1.223642	-0.615622
P	-0.065551	0.369129	0.566376
O	-1.116137	1.556558	0.359737
O	0.061623	0.048013	2.012703
C	2.944817	-0.042752	0.369147
C	-2.052878	-1.899711	0.429290
C	4.249723	0.743327	0.423778
C	-3.230957	-2.238535	-0.474871
C	3.076763	-1.319042	-0.436946
C	-1.540623	-3.094543	1.209659
C	4.236504	1.936348	1.363477
C	-3.885892	-1.032238	-1.125346
C	-1.492060	2.078611	-0.929139
C	-2.833764	2.751194	-0.801233
H	2.621368	-0.266986	1.386783
H	-2.358406	-1.110196	1.118947
H	4.538802	1.051075	-0.585208
H	5.015254	0.034716	0.752317
H	-2.919932	-2.962368	-1.233642
H	-3.965172	-2.753801	0.151553
H	3.844469	-1.952183	0.011940
H	3.371586	-1.110566	-1.465712
H	2.148534	-1.888068	-0.454800
H	-2.337841	-3.492568	1.840366
H	-0.706781	-2.821072	1.854743
H	-1.209729	-3.892398	0.543683
H	3.933595	1.641083	2.369402
H	3.554641	2.717663	1.027650
H	5.230631	2.377824	1.434324
H	-4.770678	-1.329859	-1.688311
H	-3.212292	-0.525318	-1.817169
H	-4.201680	-0.305849	-0.374353
H	-1.537495	1.270119	-1.662684
H	-0.729880	2.789617	-1.255537
H	-2.807970	3.566099	-0.078071
H	-3.113292	3.170769	-1.767453
H	-3.608683	2.043885	-0.505551

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	P3	2.072176
S1	C6	1.857342
S2	P3	2.075111
S2	C7	1.856358
P3	O5	1.486994
P3	O4	1.598880
O4	C14	1.440506
C6	H16	1.091093
C6	C10	1.515293
C6	C8	1.524364
C7	C11	1.516247
C7	H17	1.091929
C7	C9	1.523213
C8	H18	1.093768
C8	C12	1.518719
C8	H19	1.093666
C9	C13	1.518950
C9	H20	1.093803
C9	H21	1.094065
C10	H22	1.091668
C10	H23	1.090295
C10	H24	1.088907
C11	H27	1.090682
C11	H25	1.091683
C11	H26	1.089134
C12	H29	1.090032
C12	H30	1.090050
C12	H28	1.091247
C13	H32	1.090561
C13	H33	1.091491
C13	H31	1.090117
C14	H35	1.092238
C14	C15	1.506286
C14	H34	1.092617
C15	H36	1.089816
C15	H38	1.090052
C15	H37	1.089844

Solvation input


CPCM Dielectric	-0.02775073Eh
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	-1683.31670917	Eh
Nuclear Repulsion	1568.97732193	Eh
Electronic Energy	-3252.29403111	Eh
One Electron Energy	-5435.86952549	Eh
Two Electron Energy	2183.57549438	Eh
Potential Energy	-3361.86421089	Eh
Kinetic Energy	1678.54750172	Eh
Virial Ratio	2.00284127
Dispersion correction	-0.017767680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.21544	2.87686	-0.33858
y	-4.04273	3.62884	-0.41388
z	-2.65379	0.97595	-1.67784
μ [Debye]			4.47608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31670917	Eh
Final Single Point Energy	-1683.33447685
CPCM Dielectric	-0.02775073	Eh
Nuclear Repulsion	1568.97732193	Eh
Dispersion correction	-0.017767680	Eh

Report data

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