Disulfoton_CONF776_water

Title:	Disulfoton_CONF776_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384421
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_CONF776_water
S	-0.260528	-0.809671	-1.329997
S	-3.551082	-0.680359	-0.524121
S	0.673431	0.181202	1.818625
P	1.202441	-0.179956	-0.004020
O	2.347565	-1.281266	-0.187972
O	1.816999	1.060188	-0.814767
C	-1.140183	-2.070212	-0.338110
C	-2.290580	-1.516321	0.475940
C	3.379986	-1.493979	0.799678
C	1.142016	2.335091	-0.859356
C	-3.182289	1.069919	-0.198539
C	4.386583	-0.371936	0.838214
C	2.172588	3.416987	-1.046515
C	-3.583405	1.537146	1.185245
H	-0.426193	-2.591033	0.301603
H	-1.495451	-2.795140	-1.070401
H	-1.928640	-0.838606	1.248313
H	-2.771491	-2.351220	0.989259
H	2.917279	-1.642525	1.776885
H	3.850593	-2.430242	0.505134
H	0.430449	2.321163	-1.686805
H	0.583096	2.491851	0.065917
H	-2.122801	1.248781	-0.385661
H	-3.736592	1.618724	-0.961767
H	5.194054	-0.647771	1.516870
H	4.822806	-0.189917	-0.143697
H	3.950656	0.557009	1.206467
H	2.867581	3.453654	-0.207740
H	2.739799	3.279055	-1.966937
H	1.667783	4.381021	-1.107137
H	-4.644582	1.370137	1.368940
H	-3.019677	1.023037	1.964793
H	-3.386980	2.605950	1.292290

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	1.829370
S1	P4	2.072446
S2	C8	1.813235
S2	C11	1.818099
S3	P4	1.931922
P4	O5	1.599385
P4	O6	1.604042
O5	C9	1.444504
O6	C10	1.443249
C7	H15	1.090994
C7	H16	1.089948
C7	C8	1.514228
C8	H17	1.089430
C8	H18	1.091709
C9	C12	1.507880
C9	H19	1.091374
C9	H20	1.088492
C10	H22	1.092289
C10	C13	1.505857
C10	H21	1.091418
C11	C14	1.514613
C11	H23	1.090652
C11	H24	1.091309
C12	H25	1.090261
C12	H26	1.089757
C12	H27	1.090221
C13	H29	1.089922
C13	H30	1.089892
C13	H28	1.089910
C14	H32	1.090776
C14	H33	1.091963
C14	H31	1.089831

Solvation input


CPCM Dielectric	-0.01884496Eh
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	-2002.87084330	Eh
Nuclear Repulsion	1556.53071191	Eh
Electronic Energy	-3559.40155521	Eh
One Electron Energy	-5856.63573641	Eh
Two Electron Energy	2297.23418119	Eh
Potential Energy	-4000.74129354	Eh
Kinetic Energy	1997.87045024	Eh
Virial Ratio	2.00250286
Dispersion correction	-0.015736810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.03562	-2.22559	0.81003
y	10.70803	-10.43973	0.26830
z	4.54495	-4.40982	0.13514
μ [Debye]			2.19596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8708433	Eh
Final Single Point Energy	-2002.88658011
CPCM Dielectric	-0.01884496	Eh
Nuclear Repulsion	1556.53071191	Eh
Dispersion correction	-0.015736810	Eh

Report data

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