Disulfoton_CONF268_water

Title:	Disulfoton_CONF268_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384501
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_CONF268_water
S	0.541441	-1.484139	-0.716477
S	-3.799486	-0.583658	-0.597803
S	0.014208	0.666447	1.891327
P	1.241893	0.036192	0.548630
O	2.594758	-0.513271	1.185375
O	1.817900	1.160909	-0.442383
C	-1.239662	-1.560035	-0.300340
C	-2.043072	-0.513628	-1.044474
C	3.492312	-1.474380	0.592706
C	0.926018	1.978913	-1.220678
C	-3.788256	0.342649	0.968725
C	4.149309	-0.996207	-0.679340
C	1.717359	3.120180	-1.807384
C	-3.617044	1.838234	0.791133
H	-1.342197	-1.473953	0.780390
H	-1.545386	-2.565708	-0.589027
H	-1.985407	-0.682657	-2.120221
H	-1.665071	0.491185	-0.854317
H	4.240517	-1.652237	1.362806
H	2.955779	-2.411825	0.432882
H	0.475189	1.368241	-2.006956
H	0.123399	2.355873	-0.581967
H	-4.746510	0.118715	1.440105
H	-3.014255	-0.065184	1.620489
H	4.668938	-0.049689	-0.533276
H	4.886616	-1.739420	-0.983205
H	3.446103	-0.885228	-1.505282
H	2.520399	2.764088	-2.452530
H	1.053935	3.740081	-2.410063
H	2.146725	3.748886	-1.027085
H	-4.416038	2.258417	0.180666
H	-3.637641	2.335091	1.762741
H	-2.664031	2.085084	0.322622

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	2.098222
S1	C7	1.830644
S2	C11	1.819940
S2	C8	1.813673
S3	P4	1.925426
P4	O6	1.605889
P4	O5	1.592984
O5	C9	1.442425
O6	C10	1.438863
C7	H15	1.088991
C7	H16	1.090039
C7	C8	1.514652
C8	H17	1.090471
C8	H18	1.090272
C9	H20	1.091886
C9	H19	1.088346
C9	C12	1.509435
C10	H21	1.092886
C10	C13	1.507626
C10	H22	1.092816
C11	C14	1.515793
C11	H24	1.090964
C11	H23	1.091144
C12	H25	1.089608
C12	H26	1.090101
C12	H27	1.090411
C13	H28	1.089903
C13	H29	1.089785
C13	H30	1.090180
C14	H33	1.090262
C14	H32	1.091473
C14	H31	1.089778

Solvation input


CPCM Dielectric	-0.02110552Eh
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	-2002.87101331	Eh
Nuclear Repulsion	1548.95342528	Eh
Electronic Energy	-3551.82443859	Eh
One Electron Energy	-5840.95101584	Eh
Two Electron Energy	2289.12657726	Eh
Potential Energy	-4000.72318334	Eh
Kinetic Energy	1997.85217003	Eh
Virial Ratio	2.00251212
Dispersion correction	-0.016288042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35084	0.43717	0.78802
y	8.58769	-8.81607	-0.22839
z	-7.69019	6.26535	-1.42484
μ [Debye]			4.17915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87101331	Eh
Final Single Point Energy	-2002.88730135
CPCM Dielectric	-0.02110552	Eh
Nuclear Repulsion	1548.95342528	Eh
Dispersion correction	-0.016288042	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License