Disulfoton_CONF923_water

Title:	Disulfoton_CONF923_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384398
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_CONF923_water
S	-0.363259	0.762923	1.970482
S	-3.642716	-0.619446	-0.670084
S	2.877478	0.150058	1.766395
P	1.229496	0.187216	0.774164
O	0.734850	-1.185540	0.124336
O	1.195466	1.144883	-0.515263
C	-1.754875	0.769864	0.770821
C	-2.488594	-0.557528	0.727256
C	1.627767	-2.102990	-0.545848
C	1.522586	2.542874	-0.417585
C	-2.479642	-0.966062	-2.026514
C	2.005587	-1.641527	-1.931612
C	1.522206	3.121972	-1.808175
C	-2.005626	-2.404773	-2.071352
H	-1.369411	1.064109	-0.203940
H	-2.418966	1.567320	1.103357
H	-3.079602	-0.694992	1.633055
H	-1.802945	-1.400901	0.665079
H	2.512203	-2.261550	0.074409
H	1.074770	-3.039362	-0.587094
H	0.782919	3.041564	0.213398
H	2.501567	2.655308	0.053454
H	-3.016348	-0.711173	-2.941324
H	-1.635957	-0.276249	-1.958723
H	1.123443	-1.407653	-2.528670
H	2.660688	-0.771296	-1.915372
H	2.542437	-2.447482	-2.432729
H	0.547579	3.019811	-2.285450
H	1.757489	4.184483	-1.751951
H	2.272903	2.646113	-2.439215
H	-2.839522	-3.089989	-2.220919
H	-1.303829	-2.543763	-2.895863
H	-1.493851	-2.695370	-1.153718

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	1.837343
S1	P4	2.073520
S2	C8	1.813392
S2	C11	1.820106
S3	P4	1.923993
P4	O5	1.597313
P4	O6	1.606520
O5	C9	1.445047
O6	C10	1.439072
C7	C8	1.517304
C7	H16	1.089740
C7	H15	1.088725
C8	H18	1.088696
C8	H17	1.090256
C9	H20	1.088255
C9	H19	1.091827
C9	C12	1.508654
C10	H22	1.092210
C10	H21	1.092675
C10	C13	1.506352
C11	C14	1.515451
C11	H23	1.090825
C11	H24	1.091898
C12	H27	1.090362
C12	H25	1.090575
C12	H26	1.089368
C13	H29	1.089701
C13	H30	1.090046
C13	H28	1.090012
C14	H32	1.091630
C14	H31	1.089621
C14	H33	1.090143

Solvation input


CPCM Dielectric	-0.02125657Eh
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	-2002.87537980	Eh
Nuclear Repulsion	1560.18298510	Eh
Electronic Energy	-3563.05836490	Eh
One Electron Energy	-5863.00887529	Eh
Two Electron Energy	2299.95051040	Eh
Potential Energy	-4000.72366313	Eh
Kinetic Energy	1997.84828333	Eh
Virial Ratio	2.00251626
Dispersion correction	-0.017392348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.57671	2.17793	-0.39878
y	-2.92684	3.15217	0.22533
z	-21.42976	19.47334	-1.95643
μ [Debye]			5.10730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8753798	Eh
Final Single Point Energy	-2002.89277215
CPCM Dielectric	-0.02125657	Eh
Nuclear Repulsion	1560.1829851	Eh
Dispersion correction	-0.017392348	Eh

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