Phorate_CONF403_water

Title:	Phorate_CONF403_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310547
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF403_water
S	0.644642	0.537646	-1.084426
S	3.344454	-0.704674	-0.709633
S	-0.265388	0.058296	2.184021
P	-0.819830	0.570460	0.413449
O	-1.492870	2.014103	0.417141
O	-1.959457	-0.317704	-0.279510
C	-2.032542	2.666008	-0.754495
C	-1.778617	-1.737301	-0.465127
C	2.231454	0.601430	-0.175415
C	2.547841	-2.154005	0.038081
C	-3.524773	2.469322	-0.863616
C	-3.131407	-2.364932	-0.675976
C	2.812882	-2.303772	1.522182
H	-1.521148	2.322784	-1.657003
H	-1.791810	3.720454	-0.628489
H	-1.288101	-2.162308	0.413593
H	-1.130202	-1.899987	-1.327445
H	2.713969	1.551829	-0.396999
H	2.036070	0.559287	0.896735
H	1.477814	-2.102635	-0.176047
H	2.935101	-3.012318	-0.512619
H	-3.792910	1.439121	-1.090098
H	-4.034480	2.770926	0.051443
H	-3.900585	3.095422	-1.673005
H	-3.778176	-2.220759	0.189180
H	-3.628252	-1.961282	-1.558311
H	-3.004492	-3.437065	-0.825204
H	3.875418	-2.435351	1.722948
H	2.461964	-1.440301	2.086410
H	2.287038	-3.179793	1.905770

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	P4	2.095086
S1	C9	1.829847
S2	C10	1.815001
S2	C9	1.797238
S3	P4	1.924745
P4	O6	1.602429
P4	O5	1.592828
O5	C7	1.445322
O6	C8	1.443057
C7	C11	1.509088
C7	H14	1.092633
C7	H15	1.088892
C8	C12	1.506127
C8	H16	1.092422
C8	H17	1.091101
C9	H19	1.090622
C9	H18	1.088659
C10	C13	1.515003
C10	H20	1.092450
C10	H21	1.090845
C11	H24	1.090113
C11	H23	1.090000
C11	H22	1.088350
C12	H26	1.090093
C12	H27	1.089883
C12	H25	1.089766
C13	H30	1.091359
C13	H29	1.089531
C13	H28	1.089313

Solvation input


CPCM Dielectric	-0.01884764Eh
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	-1963.55187658	Eh
Nuclear Repulsion	1416.05883008	Eh
Electronic Energy	-3379.61070666	Eh
One Electron Energy	-5523.32284248	Eh
Two Electron Energy	2143.71213582	Eh
Potential Energy	-3922.29735284	Eh
Kinetic Energy	1958.74547626	Eh
Virial Ratio	2.00245382
Dispersion correction	-0.013857200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.54348	7.81480	-0.72868
y	-8.29443	7.89622	-0.39821
z	-3.28241	1.84080	-1.44162
μ [Debye]			4.22871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.55187658	Eh
CPCM Dielectric	-0.01884764	Eh
Nuclear Repulsion	1416.05883008	Eh
Dispersion correction	-0.013857200	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License