Disulfoton_CONF1078_octanol

Title:	Disulfoton_CONF1078_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384699
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_CONF1078_octanol
S	-0.098146	-0.498045	-1.663848
S	-2.448832	-1.771461	0.442446
S	0.185083	2.640395	-0.366443
P	0.878309	0.845065	-0.394203
O	0.912901	0.207676	1.067809
O	2.394462	0.638540	-0.866817
C	-1.827281	0.065857	-1.543332
C	-2.465171	-0.066546	-0.176258
C	1.218580	-1.183746	1.313244
C	2.874442	1.184094	-2.112962
C	-2.555231	-1.440484	2.226183
C	1.347728	-1.380996	2.801277
C	3.637842	2.464806	-1.887053
C	-2.422542	-2.734843	3.003672
H	-2.356616	-0.530255	-2.288706
H	-1.873443	1.105406	-1.869243
H	-3.493352	0.293999	-0.253459
H	-1.957525	0.575833	0.545084
H	0.412159	-1.795752	0.904774
H	2.148303	-1.457460	0.809874
H	3.516536	0.415230	-2.542510
H	2.045586	1.341599	-2.808124
H	-1.756749	-0.747133	2.497069
H	-3.506125	-0.955300	2.452705
H	1.541463	-2.435045	3.002443
H	2.175724	-0.804849	3.215266
H	0.433998	-1.104265	3.328408
H	4.469853	2.319229	-1.197305
H	4.048402	2.807464	-2.837665
H	2.993285	3.251584	-1.495965
H	-3.220190	-3.436863	2.758468
H	-1.468447	-3.226449	2.808934
H	-2.479258	-2.531807	4.073787

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	1.822750
S1	P4	2.090313
S2	C11	1.817301
S2	C8	1.813780
S3	P4	1.924719
P4	O6	1.601479
P4	O5	1.595287
O5	C9	1.445591
O6	C10	1.442528
C7	H15	1.091388
C7	H16	1.090418
C7	C8	1.514373
C8	H18	1.091187
C8	H17	1.092295
C9	H19	1.091657
C9	C12	1.506595
C9	H20	1.092101
C10	C13	1.507991
C10	H22	1.093188
C10	H21	1.089930
C11	H24	1.091291
C11	H23	1.091645
C11	C14	1.515738
C12	H25	1.090422
C12	H27	1.090573
C12	H26	1.090371
C13	H30	1.089689
C13	H28	1.090499
C13	H29	1.090705
C14	H31	1.090504
C14	H32	1.090824
C14	H33	1.090682

Solvation input


CPCM Dielectric	-0.01714789Eh
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	-2002.88253811	Eh
Nuclear Repulsion	1567.03047240	Eh
Electronic Energy	-3569.91301050	Eh
One Electron Energy	-5877.51243072	Eh
Two Electron Energy	2307.59942021	Eh
Potential Energy	-4000.73370032	Eh
Kinetic Energy	1997.85116221	Eh
Virial Ratio	2.00251839
Dispersion correction	-0.016389528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67006	-0.54603	0.12404
y	-7.70173	6.68661	-1.01512
z	11.13651	-11.15270	-0.01618
μ [Debye]			2.59974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88253811	Eh
Final Single Point Energy	-2002.89892763
CPCM Dielectric	-0.01714789	Eh
Nuclear Repulsion	1567.0304724	Eh
Dispersion correction	-0.016389528	Eh

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