Disulfoton_CONF285_water

Title:	Disulfoton_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384499
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_CONF285_water
S	0.455300	-0.547288	-1.593140
S	-3.230925	-1.775998	0.564201
S	-0.127578	1.965656	0.621996
P	1.152455	0.709861	-0.074424
O	1.788193	-0.180734	1.084923
O	2.469619	1.309084	-0.762421
C	-1.297824	-0.752600	-1.111871
C	-1.486541	-1.662566	0.085575
C	2.719057	-1.262192	0.836093
C	2.389293	2.296291	-1.810250
C	-3.401183	-0.237593	1.520419
C	2.074015	-2.593538	1.125822
C	3.681255	3.070100	-1.832025
C	-4.845370	-0.055980	1.947133
H	-1.777021	-1.173599	-1.995767
H	-1.713695	0.240839	-0.945101
H	-0.913548	-1.321983	0.948727
H	-1.149895	-2.672563	-0.147273
H	3.097702	-1.228380	-0.187595
H	3.564406	-1.082710	1.499874
H	2.218266	1.787447	-2.760321
H	1.543440	2.961697	-1.624227
H	-2.746609	-0.291138	2.391577
H	-3.075639	0.608182	0.913674
H	2.826640	-3.377410	1.032593
H	1.672499	-2.634235	2.138723
H	1.272178	-2.815278	0.421739
H	4.536504	2.420630	-2.018239
H	3.640626	3.806329	-2.634545
H	3.842532	3.603292	-0.895379
H	-5.191794	-0.884823	2.565484
H	-4.945327	0.858044	2.533083
H	-5.510115	0.026818	1.087059

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	2.091159
S1	C7	1.829540
S2	C8	1.812409
S2	C11	1.819349
S3	P4	1.923670
P4	O6	1.602289
P4	O5	1.594179
O5	C9	1.448439
O6	C10	1.441865
C7	C8	1.515760
C7	H15	1.090019
C7	H16	1.089808
C8	H17	1.090573
C8	H18	1.089790
C9	H19	1.091995
C9	C12	1.507483
C9	H20	1.089694
C10	C13	1.506128
C10	H22	1.092171
C10	H21	1.091241
C11	H23	1.090986
C11	C14	1.516820
C11	H24	1.090621
C12	H26	1.090339
C12	H25	1.090684
C12	H27	1.089883
C13	H30	1.089775
C13	H29	1.089827
C13	H28	1.089926
C14	H33	1.090169
C14	H32	1.090307
C14	H31	1.090572

Solvation input


CPCM Dielectric	-0.01989672Eh
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	-2002.87417156	Eh
Nuclear Repulsion	1529.22616207	Eh
Electronic Energy	-3532.10033362	Eh
One Electron Energy	-5801.66930682	Eh
Two Electron Energy	2269.56897320	Eh
Potential Energy	-4000.72377451	Eh
Kinetic Energy	1997.84960295	Eh
Virial Ratio	2.00251499
Dispersion correction	-0.015302780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37595	1.63744	1.26148
y	-2.50362	1.89007	-0.61355
z	2.18413	-3.14268	-0.95854
μ [Debye]			4.31850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87417156	Eh
Final Single Point Energy	-2002.88947434
CPCM Dielectric	-0.01989672	Eh
Nuclear Repulsion	1529.22616207	Eh
Dispersion correction	-0.015302780	Eh

Report data

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