Disulfoton_CONF180_octanol

Title:	Disulfoton_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384668
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_CONF180_octanol
S	0.203627	-0.379062	-1.639920
S	-3.270960	-2.071106	0.567889
S	-0.118917	1.889050	0.892445
P	1.046361	0.681348	-0.048499
O	1.708261	-0.373487	0.948950
O	2.338907	1.300521	-0.763678
C	-1.501478	-0.665886	-1.041318
C	-1.567408	-1.628769	0.127561
C	2.698644	-1.337071	0.528490
C	2.241678	2.386471	-1.705599
C	-3.690481	-0.824530	1.821078
C	2.568255	-2.563320	1.391830
C	3.537477	3.153848	-1.685942
C	-3.951069	0.570668	1.290521
H	-2.017322	-1.076389	-1.909454
H	-1.948433	0.299539	-0.814604
H	-1.075161	-1.224551	1.013923
H	-1.058457	-2.559606	-0.127628
H	2.558527	-1.597919	-0.523366
H	3.684299	-0.881912	0.635477
H	2.044599	1.972223	-2.696436
H	1.404563	3.036013	-1.438406
H	-4.586065	-1.217341	2.306280
H	-2.903664	-0.816260	2.578119
H	2.703397	-2.330700	2.448355
H	1.597428	-3.042284	1.260775
H	3.337614	-3.282522	1.108732
H	3.723805	3.598807	-0.708438
H	4.385125	2.521261	-1.950527
H	3.484405	3.961218	-2.416919
H	-4.696843	0.561149	0.495141
H	-4.324225	1.210615	2.093580
H	-3.043369	1.035464	0.905677

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	2.089806
S1	C7	1.829747
S2	C8	1.814288
S2	C11	1.816709
S3	P4	1.924004
P4	O6	1.601728
P4	O5	1.595523
O5	C9	1.444347
O6	C10	1.440818
C7	H16	1.087756
C7	C8	1.515839
C7	H15	1.090077
C8	H17	1.091484
C8	H18	1.091151
C9	H20	1.090932
C9	H19	1.092738
C9	C12	1.505338
C10	C13	1.506104
C10	H22	1.092730
C10	H21	1.091879
C11	H24	1.091907
C11	H23	1.091692
C11	C14	1.515247
C12	H27	1.090555
C12	H25	1.090239
C12	H26	1.090453
C13	H28	1.090055
C13	H30	1.090408
C13	H29	1.090265
C14	H33	1.089981
C14	H32	1.092557
C14	H31	1.090366

Solvation input


CPCM Dielectric	-0.01690697Eh
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	-2002.88594070	Eh
Nuclear Repulsion	1530.16085620	Eh
Electronic Energy	-3533.04679690	Eh
One Electron Energy	-5803.52411221	Eh
Two Electron Energy	2270.47731530	Eh
Potential Energy	-4000.73205670	Eh
Kinetic Energy	1997.84611600	Eh
Virial Ratio	2.00252263
Dispersion correction	-0.015457276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.14151	-1.01916	1.12235
y	-0.86520	0.46018	-0.40502
z	1.75915	-2.68315	-0.92400
μ [Debye]			3.83591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8859407	Eh
Final Single Point Energy	-2002.90139798
CPCM Dielectric	-0.01690697	Eh
Nuclear Repulsion	1530.1608562	Eh
Dispersion correction	-0.015457276	Eh

Report data

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