Disulfoton_CONF425_octanol

Title:	Disulfoton_CONF425_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384629
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_CONF425_octanol
S	-0.112619	0.673640	2.031465
S	-3.697613	-0.623033	-0.268284
S	3.058259	0.695735	1.083899
P	1.271910	0.215532	0.547927
O	0.961363	-1.325209	0.273298
O	0.778320	0.873206	-0.832384
C	-1.627714	-0.220266	1.507075
C	-2.373310	0.443833	0.364568
C	1.898750	-2.214880	-0.366340
C	1.177222	2.189079	-1.254064
C	-2.723862	-1.779330	-1.282946
C	2.020295	-1.977738	-1.851280
C	0.563978	3.295633	-0.430493
C	-2.202535	-1.182591	-2.574865
H	-2.245508	-0.241387	2.405839
H	-1.355382	-1.249992	1.286293
H	-1.711334	0.707771	-0.457110
H	-2.843920	1.367928	0.702509
H	2.869128	-2.130227	0.127618
H	1.507763	-3.211011	-0.164971
H	2.267353	2.254510	-1.240951
H	0.851634	2.255572	-2.291240
H	-1.907288	-2.185450	-0.682688
H	-3.397382	-2.612589	-1.491116
H	2.608400	-2.786694	-2.286625
H	1.044593	-1.977466	-2.338737
H	2.528936	-1.042181	-2.083218
H	0.945659	3.311274	0.590456
H	0.818651	4.251776	-0.889789
H	-0.523194	3.222203	-0.393985
H	-1.642731	-1.934538	-3.135154
H	-3.017799	-0.832356	-3.207877
H	-1.528983	-0.344083	-2.396464

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	1.835638
S1	P4	2.080305
S2	C11	1.820646
S2	C8	1.814520
S3	P4	1.925851
P4	O6	1.606681
P4	O5	1.595539
O5	C9	1.441994
O6	C10	1.438214
C7	H15	1.090822
C7	C8	1.517321
C7	H16	1.087771
C8	H18	1.090701
C8	H17	1.087672
C9	H20	1.088897
C9	H19	1.092151
C9	C12	1.508660
C10	C13	1.509569
C10	H21	1.092172
C10	H22	1.089111
C11	H23	1.091804
C11	C14	1.515564
C11	H24	1.091460
C12	H27	1.089852
C12	H26	1.090692
C12	H25	1.090781
C13	H29	1.090881
C13	H28	1.090074
C13	H30	1.090260
C14	H33	1.090227
C14	H31	1.092121
C14	H32	1.089965

Solvation input


CPCM Dielectric	-0.01745550Eh
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	-2002.88352540	Eh
Nuclear Repulsion	1572.84767634	Eh
Electronic Energy	-3575.73120174	Eh
One Electron Energy	-5888.44077028	Eh
Two Electron Energy	2312.70956854	Eh
Potential Energy	-4000.72340802	Eh
Kinetic Energy	1997.83988262	Eh
Virial Ratio	2.00252455
Dispersion correction	-0.017833881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.47309	4.95574	-0.51735
y	-3.37351	2.79947	-0.57404
z	-18.06292	16.46772	-1.59520
μ [Debye]			4.50540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8835254	Eh
Final Single Point Energy	-2002.90135928
CPCM Dielectric	-0.0174555	Eh
Nuclear Repulsion	1572.84767634	Eh
Dispersion correction	-0.017833881	Eh

Report data

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