Disulfoton_CONF573_octanol

Title:	Disulfoton_CONF573_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384607
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_CONF573_octanol
S	0.083868	0.008964	-1.419136
S	-3.065230	-1.228719	1.491476
S	0.819995	1.850075	1.363635
P	1.454301	0.601588	0.046801
O	2.008817	-0.726287	0.735995
O	2.685170	1.052351	-0.872446
C	-1.467622	-0.048057	-0.451846
C	-1.533846	-1.207216	0.520440
C	2.576165	-1.833114	0.004312
C	2.946630	2.428472	-1.213249
C	-4.306846	-1.678647	0.235379
C	1.772900	-3.083998	0.251206
C	1.955081	2.996032	-2.198328
C	-5.090725	-0.498281	-0.305076
H	-2.241422	-0.129731	-1.215836
H	-1.593589	0.909074	0.053595
H	-0.736668	-1.140759	1.262098
H	-1.416923	-2.159780	0.001794
H	2.630576	-1.618512	-1.065363
H	3.598982	-1.946064	0.365065
H	2.973683	3.025053	-0.299229
H	3.949959	2.419668	-1.636493
H	-3.799928	-2.223615	-0.563440
H	-4.982626	-2.389534	0.713403
H	1.664830	-3.289227	1.316806
H	0.779935	-3.018974	-0.193634
H	2.286388	-3.932987	-0.201620
H	1.904083	2.402185	-3.110839
H	0.953487	3.075387	-1.775804
H	2.276088	4.002278	-2.471384
H	-5.619342	0.022623	0.493297
H	-4.447117	0.225323	-0.804782
H	-5.835139	-0.838999	-1.028052

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	1.829214
S1	P4	2.092429
S2	C8	1.813425
S2	C11	1.822587
S3	P4	1.922268
P4	O6	1.601012
P4	O5	1.595534
O5	C9	1.443021
O6	C10	1.441602
C7	H16	1.089696
C7	H15	1.090467
C7	C8	1.514389
C8	H17	1.090856
C8	H18	1.090891
C9	C12	1.506951
C9	H19	1.092346
C9	H20	1.090438
C10	H21	1.091821
C10	H22	1.088982
C10	C13	1.508534
C11	H23	1.091819
C11	H24	1.091121
C11	C14	1.516516
C12	H25	1.090551
C12	H27	1.090644
C12	H26	1.089996
C13	H29	1.089961
C13	H30	1.090934
C13	H28	1.089923
C14	H33	1.092216
C14	H31	1.090035
C14	H32	1.089743

Solvation input


CPCM Dielectric	-0.01948383Eh
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	-2002.88268522	Eh
Nuclear Repulsion	1529.64203733	Eh
Electronic Energy	-3532.52472254	Eh
One Electron Energy	-5802.53580429	Eh
Two Electron Energy	2270.01108174	Eh
Potential Energy	-4000.73536973	Eh
Kinetic Energy	1997.85268452	Eh
Virial Ratio	2.00251770
Dispersion correction	-0.015690021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.67618	8.88834	0.21217
y	-6.88863	5.82072	-1.06791
z	-9.44188	7.22172	-2.22015
μ [Debye]			6.28525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88268522	Eh
Final Single Point Energy	-2002.89837524
CPCM Dielectric	-0.01948383	Eh
Nuclear Repulsion	1529.64203733	Eh
Dispersion correction	-0.015690021	Eh

Report data

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