Disulfoton_CONF285_octanol

Title:	Disulfoton_CONF285_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384657
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_octanol
S	0.445108	-0.539985	-1.606365
S	-3.244081	-1.768566	0.551741
S	-0.105153	1.983046	0.610570
P	1.159459	0.716277	-0.091721
O	1.788909	-0.184174	1.062396
O	2.481238	1.299591	-0.782535
C	-1.307333	-0.730847	-1.115936
C	-1.498834	-1.646898	0.076397
C	2.715930	-1.264037	0.808816
C	2.417849	2.291218	-1.824494
C	-3.429338	-0.236418	1.515089
C	2.085441	-2.587204	1.158939
C	3.708338	3.068501	-1.821542
C	-4.868340	-0.091762	1.971985
H	-1.794762	-1.142173	-2.000234
H	-1.714912	0.264612	-0.941319
H	-0.925612	-1.311495	0.942233
H	-1.163921	-2.657132	-0.162092
H	3.053963	-1.260904	-0.229600
H	3.587227	-1.065223	1.432794
H	2.264491	1.787372	-2.780922
H	1.567439	2.955325	-1.651928
H	-2.755965	-0.275312	2.372994
H	-3.138566	0.619240	0.904577
H	2.835023	-3.374005	1.063281
H	1.718932	-2.599027	2.185778
H	1.260361	-2.830445	0.489841
H	4.569113	2.422529	-1.996392
H	3.679908	3.809052	-2.621326
H	3.853313	3.597862	-0.879646
H	-5.182987	-0.932823	2.591044
H	-4.978042	0.815490	2.567242
H	-5.553080	-0.018150	1.126602

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	2.093475
S1	C7	1.829754
S2	C8	1.812910
S2	C11	1.819296
S3	P4	1.922800
P4	O6	1.601430
P4	O5	1.593426
O5	C9	1.445605
O6	C10	1.439799
C7	C8	1.515744
C7	H15	1.090302
C7	H16	1.089748
C8	H17	1.091215
C8	H18	1.090695
C9	H19	1.092055
C9	C12	1.506942
C9	H20	1.089970
C10	C13	1.506499
C10	H22	1.092710
C10	H21	1.091849
C11	H23	1.091304
C11	C14	1.516709
C11	H24	1.090607
C12	H25	1.090908
C12	H26	1.090352
C12	H27	1.089778
C13	H30	1.090142
C13	H29	1.090357
C13	H28	1.090315
C14	H33	1.090394
C14	H32	1.090629
C14	H31	1.090697

Solvation input


CPCM Dielectric	-0.01719612Eh
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	-2002.88597077	Eh
Nuclear Repulsion	1526.97173261	Eh
Electronic Energy	-3529.85770337	Eh
One Electron Energy	-5797.09914953	Eh
Two Electron Energy	2267.24144616	Eh
Potential Energy	-4000.73038262	Eh
Kinetic Energy	1997.84441186	Eh
Virial Ratio	2.00252350
Dispersion correction	-0.015234828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40710	1.63343	1.22633
y	-2.59688	2.03460	-0.56228
z	2.41978	-3.30673	-0.88696
μ [Debye]			4.10384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88597077	Eh
Final Single Point Energy	-2002.90120559
CPCM Dielectric	-0.01719612	Eh
Nuclear Repulsion	1526.97173261	Eh
Dispersion correction	-0.015234828	Eh

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