Disulfoton_CONF436_water

Title:	Disulfoton_CONF436_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384466
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_CONF436_water
S	0.421646	-0.459897	1.755441
S	-3.629525	-0.895797	0.010011
S	3.112275	0.904813	0.477865
P	1.347549	0.270253	0.040219
O	1.223222	-0.873231	-1.074151
O	0.342396	1.301802	-0.657027
C	-1.117854	-1.200540	1.089670
C	-2.260544	-0.207658	0.982131
C	2.228294	-1.889754	-1.258070
C	0.418044	2.725940	-0.457567
C	-2.980152	-0.619228	-1.667926
C	2.307150	-2.877281	-0.120119
C	0.012636	3.161736	0.928344
C	-3.113152	0.815127	-2.140999
H	-1.369849	-2.002618	1.783108
H	-0.886300	-1.669546	0.135093
H	-1.944422	0.731053	0.530267
H	-2.654107	0.031273	1.970290
H	1.940794	-2.389519	-2.181158
H	3.194140	-1.408968	-1.423759
H	1.428311	3.065866	-0.692908
H	-0.256257	3.140410	-1.204941
H	-1.939772	-0.949067	-1.704797
H	-3.542374	-1.291691	-2.317194
H	2.997542	-3.672650	-0.402218
H	2.684299	-2.422550	0.795259
H	1.339224	-3.332983	0.089253
H	0.713296	2.817647	1.688967
H	0.003220	4.251701	0.958508
H	-0.985587	2.810298	1.188320
H	-4.158709	1.117026	-2.194291
H	-2.595379	1.512306	-1.481257
H	-2.680133	0.925116	-3.136873

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	2.081442
S1	C7	1.833538
S2	C11	1.820343
S2	C8	1.814569
S3	P4	1.925736
P4	O6	1.600181
P4	O5	1.601510
O5	C9	1.441289
O6	C10	1.440026
C7	H16	1.088486
C7	H15	1.089810
C7	C8	1.517603
C8	H18	1.090155
C8	H17	1.088711
C9	H20	1.091543
C9	H19	1.088353
C9	C12	1.508761
C10	H21	1.091593
C10	C13	1.508318
C10	H22	1.088593
C11	H23	1.092037
C11	H24	1.090802
C11	C14	1.516200
C12	H25	1.090336
C12	H26	1.089467
C12	H27	1.090129
C13	H29	1.090423
C13	H28	1.089894
C13	H30	1.089746
C14	H32	1.090599
C14	H33	1.091498
C14	H31	1.089574

Solvation input


CPCM Dielectric	-0.02032333Eh
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	-2002.87187530	Eh
Nuclear Repulsion	1572.11867071	Eh
Electronic Energy	-3574.99054601	Eh
One Electron Energy	-5887.05049099	Eh
Two Electron Energy	2312.05994498	Eh
Potential Energy	-4000.72908212	Eh
Kinetic Energy	1997.85720682	Eh
Virial Ratio	2.00251002
Dispersion correction	-0.017713734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.40223	8.63507	-0.76716
y	0.90485	-1.17412	-0.26927
z	-7.62867	6.77322	-0.85545
μ [Debye]			2.99979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8718753	Eh
Final Single Point Energy	-2002.88958903
CPCM Dielectric	-0.02032333	Eh
Nuclear Repulsion	1572.11867071	Eh
Dispersion correction	-0.017713734	Eh

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