Disulfoton_CONF1011_water

Title:	Disulfoton_CONF1011_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384549
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_CONF1011_water
S	0.305919	0.126658	1.853641
S	-3.678147	-0.651843	0.080449
S	3.300256	0.053291	0.520178
P	1.433118	0.285107	0.115358
O	0.788856	-0.676089	-0.990000
O	0.995214	1.661337	-0.578871
C	-1.401458	0.399235	1.228515
C	-2.132767	-0.908329	0.992529
C	1.334585	-1.976782	-1.293992
C	1.275774	2.924816	0.051654
C	-3.016945	-0.504857	-1.608761
C	1.107010	-2.994019	-0.203642
C	0.925126	4.019591	-0.921121
C	-2.581826	-1.827221	-2.209109
H	-1.351102	1.012472	0.330075
H	-1.904553	0.993667	1.990441
H	-2.394649	-1.375872	1.941950
H	-1.514655	-1.621175	0.449171
H	0.830280	-2.274610	-2.211664
H	2.398650	-1.874351	-1.512866
H	0.685851	3.010926	0.966820
H	2.332709	2.968440	0.324085
H	-3.820729	-0.062831	-2.199166
H	-2.198146	0.217306	-1.609617
H	0.048254	-3.124230	0.018824
H	1.495692	-3.955298	-0.541303
H	1.628032	-2.734382	0.717883
H	-0.131130	3.995984	-1.188807
H	1.131635	4.984769	-0.459302
H	1.519530	3.950579	-1.832095
H	-1.806267	-2.312421	-1.615519
H	-3.421184	-2.516985	-2.291310
H	-2.175302	-1.669763	-3.209774

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	2.077814
S1	C7	1.838537
S2	C11	1.819951
S2	C8	1.812698
S3	P4	1.924532
P4	O6	1.602412
P4	O5	1.600246
O5	C9	1.442925
O6	C10	1.439672
C7	H15	1.088940
C7	H16	1.089489
C7	C8	1.516650
C8	H18	1.088784
C8	H17	1.090220
C9	H20	1.091161
C9	H19	1.088645
C9	C12	1.508451
C10	H22	1.092352
C10	H21	1.092224
C10	C13	1.505914
C11	H24	1.091766
C11	H23	1.090887
C11	C14	1.516045
C12	H26	1.090480
C12	H27	1.089992
C12	H25	1.089684
C13	H29	1.089721
C13	H30	1.089932
C13	H28	1.089904
C14	H33	1.091506
C14	H32	1.089520
C14	H31	1.090532

Solvation input


CPCM Dielectric	-0.02179656Eh
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	-2002.87481635	Eh
Nuclear Repulsion	1558.45025947	Eh
Electronic Energy	-3561.32507582	Eh
One Electron Energy	-5859.52898086	Eh
Two Electron Energy	2298.20390504	Eh
Potential Energy	-4000.72576685	Eh
Kinetic Energy	1997.85095050	Eh
Virial Ratio	2.00251463
Dispersion correction	-0.017234610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.85487	8.78582	-1.06905
y	-2.25989	2.41100	0.15111
z	-11.23918	10.47857	-0.76062
μ [Debye]			3.35694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87481635	Eh
Final Single Point Energy	-2002.89205096
CPCM Dielectric	-0.02179656	Eh
Nuclear Repulsion	1558.45025947	Eh
Dispersion correction	-0.017234610	Eh

Report data

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