Disulfoton_CONF818_octanol

Title:	Disulfoton_CONF818_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384582
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_CONF818_octanol
S	0.172053	-0.025135	1.888142
S	-3.688996	-1.151976	-0.043648
S	3.153820	0.695255	0.743795
P	1.349518	0.297085	0.201450
O	1.132333	-0.946362	-0.780678
O	0.589466	1.365653	-0.709467
C	-1.542470	0.025371	1.239348
C	-1.980600	-1.254066	0.557171
C	1.640585	-2.254140	-0.457694
C	0.855970	2.778880	-0.644647
C	-3.552270	0.092738	-1.363824
C	2.895269	-2.545840	-1.243085
C	0.340968	3.427678	0.617094
C	-2.577213	-0.257558	-2.469772
H	-1.637741	0.894845	0.591551
H	-2.155141	0.214496	2.121866
H	-1.968163	-2.085088	1.264101
H	-1.320501	-1.524583	-0.264460
H	1.820235	-2.348171	0.616460
H	0.845608	-2.953825	-0.714841
H	1.928388	2.947819	-0.760065
H	0.356707	3.189637	-1.520943
H	-4.565985	0.167220	-1.762845
H	-3.320049	1.068278	-0.933555
H	3.211494	-3.570866	-1.045852
H	2.725068	-2.450427	-2.315937
H	3.710161	-1.881076	-0.958264
H	0.878013	3.090470	1.503482
H	0.485100	4.506027	0.536919
H	-0.724253	3.245375	0.762548
H	-2.802239	-1.230540	-2.906623
H	-2.635069	0.489877	-3.263496
H	-1.544772	-0.272119	-2.120362

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	1.833868
S1	P4	2.082109
S2	C8	1.813842
S2	C11	1.819580
S3	P4	1.925664
P4	O6	1.596648
P4	O5	1.599345
O5	C9	1.439765
O6	C10	1.439596
C7	H15	1.088440
C7	H16	1.090858
C7	C8	1.514689
C8	H17	1.091101
C8	H18	1.088112
C9	H19	1.093125
C9	H20	1.089804
C9	C12	1.508695
C10	C13	1.509356
C10	H21	1.091761
C10	H22	1.088981
C11	H24	1.091209
C11	H23	1.091963
C11	C14	1.515442
C12	H25	1.090677
C12	H26	1.090451
C12	H27	1.089533
C13	H28	1.089867
C13	H29	1.090889
C13	H30	1.090453
C14	H33	1.090061
C14	H31	1.090032
C14	H32	1.091789

Solvation input


CPCM Dielectric	-0.01839539Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.88486899	Eh
Nuclear Repulsion	1559.29848182	Eh
Electronic Energy	-3562.18335081	Eh
One Electron Energy	-5861.27355019	Eh
Two Electron Energy	2299.09019937	Eh
Potential Energy	-4000.72803273	Eh
Kinetic Energy	1997.84316373	Eh
Virial Ratio	2.00252357
Dispersion correction	-0.017134309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70519	6.60838	-1.09681
y	1.02861	-0.72123	0.30739
z	-11.30362	10.50494	-0.79867
μ [Debye]			3.53607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88486899	Eh
Final Single Point Energy	-2002.9020033
CPCM Dielectric	-0.01839539	Eh
Nuclear Repulsion	1559.29848182	Eh
Dispersion correction	-0.017134309	Eh

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