Disulfoton_CONF327_octanol

Title:	Disulfoton_CONF327_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384647
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_CONF327_octanol
S	-0.406109	1.867699	0.678648
S	-3.786261	-0.823546	-0.304242
S	2.773084	1.197230	1.248332
P	1.175803	0.557535	0.385432
O	0.571887	-0.840424	0.875352
O	1.280896	0.292358	-1.195551
C	-1.764718	1.049079	-0.248427
C	-2.644549	0.207669	0.656880
C	1.404144	-1.973370	1.202058
C	2.114773	1.082709	-2.062345
C	-2.658426	-2.162685	-0.801761
C	2.015242	-2.637852	-0.007336
C	1.609839	2.491096	-2.263342
C	-2.351757	-3.147228	0.309948
H	-1.331494	0.470312	-1.062639
H	-2.338401	1.854880	-0.706019
H	-3.255534	0.847225	1.295174
H	-2.054869	-0.426339	1.317892
H	2.176118	-1.657963	1.907349
H	0.737315	-2.658903	1.722322
H	3.134880	1.087801	-1.672277
H	2.121091	0.538751	-3.005936
H	-3.153589	-2.666895	-1.633284
H	-1.741791	-1.728247	-1.206458
H	2.772221	-2.017139	-0.485979
H	2.503863	-3.558419	0.314068
H	1.259106	-2.903544	-0.746677
H	2.225215	2.973700	-3.023883
H	0.576554	2.506606	-2.610785
H	1.682107	3.089752	-1.355767
H	-1.640088	-3.899165	-0.037411
H	-1.911043	-2.658885	1.179572
H	-3.252672	-3.664937	0.638931

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	1.837233
S1	P4	2.074838
S2	C8	1.814019
S2	C11	1.820118
S3	P4	1.924867
P4	O6	1.606509
P4	O5	1.599695
O5	C9	1.443245
O6	C10	1.439214
C7	C8	1.517120
C7	H15	1.088851
C7	H16	1.089871
C8	H18	1.089323
C8	H17	1.090758
C9	H19	1.092182
C9	H20	1.088711
C9	C12	1.509176
C10	H22	1.089171
C10	H21	1.092153
C10	C13	1.509607
C11	C14	1.516334
C11	H24	1.092124
C11	H23	1.091258
C12	H26	1.090640
C12	H25	1.089679
C12	H27	1.090394
C13	H29	1.090245
C13	H28	1.090879
C13	H30	1.089635
C14	H32	1.090391
C14	H33	1.089908
C14	H31	1.092035

Solvation input


CPCM Dielectric	-0.01768638Eh
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	-2002.88465829	Eh
Nuclear Repulsion	1561.83885365	Eh
Electronic Energy	-3564.72351194	Eh
One Electron Energy	-5866.49609046	Eh
Two Electron Energy	2301.77257852	Eh
Potential Energy	-4000.72100642	Eh
Kinetic Energy	1997.83634812	Eh
Virial Ratio	2.00252689
Dispersion correction	-0.017423350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.87210	1.82650	-0.04560
y	-14.43257	13.16721	-1.26535
z	-9.67661	8.29212	-1.38450
μ [Debye]			4.76886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88465829	Eh
Final Single Point Energy	-2002.90208164
CPCM Dielectric	-0.01768638	Eh
Nuclear Repulsion	1561.83885365	Eh
Dispersion correction	-0.017423350	Eh

Report data

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