Disulfoton_CONF313_octanol

Title:	Disulfoton_CONF313_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384650
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_CONF313_octanol
S	-0.348978	1.686137	1.144028
S	-3.748555	-0.790591	-0.253006
S	2.860444	0.900150	1.281326
P	1.182996	0.475986	0.438123
O	0.599849	-0.996636	0.662934
O	1.150063	0.558266	-1.163728
C	-1.786722	1.098549	0.164918
C	-2.564706	0.001781	0.870329
C	1.443169	-2.167005	0.676484
C	1.910771	1.509824	-1.927459
C	-2.620819	-1.885779	-1.169273
C	1.884180	-2.594341	-0.701635
C	1.380017	2.919597	-1.826088
C	-2.236371	-3.138717	-0.407365
H	-1.433698	0.791363	-0.818303
H	-2.412615	1.978054	0.012606
H	-3.141232	0.416683	1.697989
H	-1.907125	-0.756504	1.292695
H	2.303471	-1.982546	1.324111
H	0.834417	-2.938864	1.144763
H	2.957842	1.463657	-1.620484
H	1.848639	1.149135	-2.953465
H	-3.144869	-2.143799	-2.091082
H	-1.736389	-1.318689	-1.467276
H	2.382114	-3.561769	-0.623576
H	1.036737	-2.710317	-1.378077
H	2.594155	-1.896568	-1.145726
H	1.914965	3.545362	-2.541680
H	0.318195	2.971444	-2.068770
H	1.532855	3.348170	-0.835844
H	-1.762184	-2.908742	0.547114
H	-3.108874	-3.759603	-0.204486
H	-1.530108	-3.734225	-0.989915

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	1.836035
S1	P4	2.075985
S2	C11	1.819552
S2	C8	1.814176
S3	P4	1.924770
P4	O5	1.599755
P4	O6	1.604301
O5	C9	1.442614
O6	C10	1.437854
C7	C8	1.518474
C7	H15	1.088904
C7	H16	1.090170
C8	H18	1.088945
C8	H17	1.090664
C9	H19	1.092504
C9	H20	1.088867
C9	C12	1.508747
C10	C13	1.509780
C10	H22	1.089332
C10	H21	1.092118
C11	C14	1.515968
C11	H24	1.092068
C11	H23	1.091299
C12	H25	1.090848
C12	H26	1.090497
C12	H27	1.090031
C13	H30	1.089779
C13	H28	1.090790
C13	H29	1.090435
C14	H32	1.089918
C14	H31	1.090308
C14	H33	1.092155

Solvation input


CPCM Dielectric	-0.01753774Eh
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	-2002.88441655	Eh
Nuclear Repulsion	1566.55625539	Eh
Electronic Energy	-3569.44067194	Eh
One Electron Energy	-5875.89014169	Eh
Two Electron Energy	2306.44946975	Eh
Potential Energy	-4000.72313579	Eh
Kinetic Energy	1997.83871924	Eh
Virial Ratio	2.00252558
Dispersion correction	-0.017749216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76783	2.58874	-0.17910
y	-11.91187	11.04643	-0.86544
z	-13.04016	11.40844	-1.63172
μ [Debye]			4.71679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88441655	Eh
Final Single Point Energy	-2002.90216577
CPCM Dielectric	-0.01753774	Eh
Nuclear Repulsion	1566.55625539	Eh
Dispersion correction	-0.017749216	Eh

Report data

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