Disulfoton_CONF90_water

Title:	Disulfoton_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384401
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF90_water
S	0.420351	-0.565494	-1.761472
S	-3.464082	-1.472598	0.180718
S	0.257879	1.430557	0.997781
P	1.394289	0.436319	-0.202829
O	2.389921	-0.646672	0.428718
O	2.530521	1.274912	-0.956275
C	-1.338672	-0.492363	-1.272092
C	-1.709518	-1.563579	-0.267878
C	1.946021	-1.883437	1.018277
C	2.349919	2.661490	-1.307509
C	-3.436897	-0.127294	1.404202
C	1.477546	-1.719747	2.443800
C	1.384023	2.866199	-2.449091
C	-2.875993	-0.540776	2.749302
H	-1.884908	-0.630237	-2.205401
H	-1.549880	0.511753	-0.906027
H	-1.102479	-1.491181	0.635688
H	-1.545441	-2.555248	-0.690577
H	1.167378	-2.332598	0.396534
H	2.815044	-2.537832	0.973671
H	2.031822	3.218740	-0.424438
H	3.346301	3.005884	-1.578272
H	-2.886357	0.720042	0.992495
H	-4.475157	0.192836	1.503507
H	1.281766	-2.707733	2.860960
H	2.237154	-1.241893	3.062451
H	0.558122	-1.140083	2.513443
H	1.665177	2.284382	-3.326302
H	0.360428	2.611095	-2.174401
H	1.396274	3.920259	-2.728135
H	-1.842171	-0.879484	2.671850
H	-2.889150	0.305206	3.438990
H	-3.463806	-1.344702	3.191605

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	2.093216
S1	C7	1.827294
S2	C8	1.813287
S2	C11	1.818652
S3	P4	1.929093
P4	O6	1.600607
P4	O5	1.600939
O5	C9	1.440213
O6	C10	1.441728
C7	H16	1.089432
C7	C8	1.514423
C7	H15	1.090160
C8	H17	1.090949
C8	H18	1.090414
C9	C12	1.509430
C9	H19	1.092975
C9	H20	1.088772
C10	H22	1.088438
C10	H21	1.091571
C10	C13	1.509328
C11	H24	1.091022
C11	H23	1.091135
C11	C14	1.514884
C12	H25	1.090169
C12	H26	1.089990
C12	H27	1.089129
C13	H30	1.090439
C13	H28	1.089522
C13	H29	1.090082
C14	H31	1.090647
C14	H33	1.089703
C14	H32	1.091571

Solvation input


CPCM Dielectric	-0.01941563Eh
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	-2002.87085398	Eh
Nuclear Repulsion	1563.67781145	Eh
Electronic Energy	-3566.54866543	Eh
One Electron Energy	-5870.36373976	Eh
Two Electron Energy	2303.81507433	Eh
Potential Energy	-4000.73329170	Eh
Kinetic Energy	1997.86243772	Eh
Virial Ratio	2.00250689
Dispersion correction	-0.017160566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.65726	5.74645	0.08919
y	-0.10338	-0.03759	-0.14097
z	7.72361	-7.90771	-0.18410
μ [Debye]			0.63147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87085398	Eh
Final Single Point Energy	-2002.88801454
CPCM Dielectric	-0.01941563	Eh
Nuclear Repulsion	1563.67781145	Eh
Dispersion correction	-0.017160566	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License