Disulfoton_CONF348_octanol

Title:	Disulfoton_CONF348_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384645
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_CONF348_octanol
S	-0.232837	-1.137206	-0.628709
S	-2.843232	1.079966	-0.490223
S	1.325145	-0.387408	2.304498
P	1.216330	-0.049800	0.412677
O	2.504454	-0.360089	-0.488094
O	0.979031	1.498728	0.124376
C	-1.579534	-1.203320	0.592937
C	-2.239844	0.122149	0.918877
C	3.158877	-1.645079	-0.463726
C	0.835920	2.066612	-1.194340
C	-4.061007	-0.052968	-1.218213
C	4.363732	-1.625745	0.442260
C	2.096821	2.781140	-1.612670
C	-5.244692	-0.359180	-0.323127
H	-1.192203	-1.655925	1.507691
H	-2.295099	-1.908906	0.167682
H	-1.544278	0.778711	1.444011
H	-3.055328	-0.072920	1.618322
H	2.457097	-2.426594	-0.164064
H	3.447367	-1.846142	-1.494329
H	0.556374	1.299683	-1.919342
H	0.001185	2.762912	-1.125150
H	-4.393472	0.450745	-2.127893
H	-3.562657	-0.968581	-1.541406
H	5.062934	-0.839695	0.159702
H	4.080428	-1.483487	1.483246
H	4.885478	-2.579454	0.362339
H	2.934785	2.096543	-1.737883
H	1.923608	3.273645	-2.570059
H	2.378437	3.549167	-0.892042
H	-5.767352	0.552039	-0.032754
H	-5.953935	-1.002182	-0.847785
H	-4.947219	-0.882336	0.586223

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	1.819446
S1	P4	2.089742
S2	C8	1.807499
S2	C11	1.815622
S3	P4	1.924787
P4	O5	1.602165
P4	O6	1.592912
O5	C9	1.442242
O6	C10	1.442908
C7	H16	1.091204
C7	H15	1.091628
C7	C8	1.516283
C8	H18	1.091920
C8	H17	1.091170
C9	H20	1.088942
C9	H19	1.092272
C9	C12	1.507601
C10	H21	1.091766
C10	C13	1.508450
C10	H22	1.089221
C11	H23	1.091686
C11	H24	1.091400
C11	C14	1.515274
C12	H27	1.090031
C12	H26	1.088187
C12	H25	1.089310
C13	H28	1.089282
C13	H29	1.090485
C13	H30	1.090173
C14	H32	1.091670
C14	H33	1.090459
C14	H31	1.089867

Solvation input


CPCM Dielectric	-0.01819091Eh
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	-2002.88336704	Eh
Nuclear Repulsion	1553.69283846	Eh
Electronic Energy	-3556.57620550	Eh
One Electron Energy	-5850.96955045	Eh
Two Electron Energy	2294.39334495	Eh
Potential Energy	-4000.74110496	Eh
Kinetic Energy	1997.85773792	Eh
Virial Ratio	2.00251551
Dispersion correction	-0.015709619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.67153	4.94803	-0.72350
y	-0.92732	-0.07042	-0.99774
z	-7.30457	5.71707	-1.58750
μ [Debye]			5.10837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88336704	Eh
Final Single Point Energy	-2002.89907666
CPCM Dielectric	-0.01819091	Eh
Nuclear Repulsion	1553.69283846	Eh
Dispersion correction	-0.015709619	Eh

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