Disulfoton_CONF224_water

Title:	Disulfoton_CONF224_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384506
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_CONF224_water
S	0.487125	-1.675544	-0.911186
S	-3.702072	-0.263502	-0.458550
S	0.657879	0.517725	1.702748
P	1.347027	-0.004271	-0.021983
O	2.909433	-0.356588	-0.084322
O	1.218656	1.085877	-1.187772
C	-1.250342	-1.509471	-0.362347
C	-2.001681	-0.400033	-1.070303
C	3.631852	-0.906036	1.036763
C	1.646725	2.451509	-0.984279
C	-3.417810	0.689009	1.064696
C	3.295113	-2.352115	1.302467
C	0.924860	3.324485	-1.976147
C	-4.717118	0.818370	1.834765
H	-1.249549	-1.384364	0.719953
H	-1.696050	-2.478597	-0.586444
H	-2.058454	-0.601080	-2.140145
H	-1.511591	0.566529	-0.948866
H	4.680685	-0.795285	0.768076
H	3.444660	-0.292861	1.919908
H	1.419907	2.760875	0.038109
H	2.727357	2.502339	-1.124077
H	-2.664425	0.188791	1.673429
H	-3.027980	1.672602	0.798991
H	3.449910	-2.971858	0.419610
H	3.951053	-2.723497	2.090375
H	2.267509	-2.479539	1.642376
H	1.144573	3.036312	-3.004034
H	-0.153919	3.288577	-1.824967
H	1.248090	4.356523	-1.843516
H	-4.555582	1.409310	2.736550
H	-5.486854	1.317091	1.246185
H	-5.100217	-0.155200	2.138944

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	C7	1.829644
S1	P4	2.079247
S2	C8	1.812239
S2	C11	1.818890
S3	P4	1.929275
P4	O6	1.601239
P4	O5	1.602849
O5	C9	1.442433
O6	C10	1.445546
C7	H15	1.089507
C7	H16	1.089991
C7	C8	1.515442
C8	H17	1.090048
C8	H18	1.090494
C9	C12	1.508355
C9	H19	1.088352
C9	H20	1.091315
C10	H22	1.090822
C10	H21	1.091985
C10	C13	1.505649
C11	H23	1.090121
C11	C14	1.515896
C11	H24	1.090881
C12	H27	1.089837
C12	H26	1.090404
C12	H25	1.089716
C13	H28	1.089894
C13	H30	1.089574
C13	H29	1.089912
C14	H31	1.090193
C14	H32	1.089790
C14	H33	1.089554

Solvation input


CPCM Dielectric	-0.01736395Eh
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	-2002.87348992	Eh
Nuclear Repulsion	1531.01410022	Eh
Electronic Energy	-3533.88759014	Eh
One Electron Energy	-5805.45752097	Eh
Two Electron Energy	2271.56993083	Eh
Potential Energy	-4000.74212410	Eh
Kinetic Energy	1997.86863419	Eh
Virial Ratio	2.00250510
Dispersion correction	-0.014928810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.03783	5.10443	1.06660
y	6.90901	-6.45954	0.44947
z	4.13950	-3.97653	0.16296
μ [Debye]			2.97099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87348992	Eh
Final Single Point Energy	-2002.88841873
CPCM Dielectric	-0.01736395	Eh
Nuclear Repulsion	1531.01410022	Eh
Dispersion correction	-0.014928810	Eh

Report data

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