Disulfoton_CONF298_octanol

Title:	Disulfoton_CONF298_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384654
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_CONF298_octanol
S	-0.373600	0.661426	-1.433758
S	-3.224866	-0.911053	1.591542
S	1.413370	1.236965	1.421281
P	1.365241	0.413378	-0.323145
O	1.553331	-1.174803	-0.364054
O	2.482378	0.896121	-1.367694
C	-1.657696	0.560415	-0.135385
C	-1.826409	-0.830936	0.440504
C	2.603906	-1.819043	0.393366
C	3.113136	2.189989	-1.306356
C	-4.625297	-1.025520	0.439735
C	2.029501	-2.532161	1.589935
C	2.226567	3.295834	-1.820586
C	-4.776634	-2.386231	-0.209392
H	-2.562718	0.891131	-0.646770
H	-1.427182	1.291472	0.638580
H	-0.949310	-1.118243	1.021515
H	-1.946968	-1.574887	-0.348025
H	3.075451	-2.520178	-0.293913
H	3.363246	-1.095695	0.697495
H	3.432574	2.387941	-0.281754
H	4.006695	2.090632	-1.921415
H	-5.506588	-0.787596	1.038117
H	-4.542254	-0.236851	-0.310471
H	1.600476	-1.831983	2.306015
H	1.263299	-3.250471	1.297139
H	2.824480	-3.082991	2.095330
H	1.886166	3.100613	-2.837550
H	1.355623	3.453015	-1.184349
H	2.797248	4.225508	-1.833301
H	-5.637985	-2.388886	-0.880361
H	-3.902084	-2.654685	-0.802990
H	-4.929577	-3.165761	0.536482

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	1.828901
S1	P4	2.078114
S2	C8	1.813006
S2	C11	1.816857
S3	P4	1.929672
P4	O6	1.603783
P4	O5	1.599803
O5	C9	1.446526
O6	C10	1.440733
C7	C8	1.515246
C7	H16	1.089313
C7	H15	1.090849
C8	H17	1.090606
C8	H18	1.090768
C9	H20	1.091936
C9	H19	1.089173
C9	C12	1.506737
C10	C13	1.507757
C10	H21	1.091345
C10	H22	1.089320
C11	C14	1.515191
C11	H23	1.091486
C11	H24	1.091652
C12	H27	1.091251
C12	H25	1.089533
C12	H26	1.090305
C13	H29	1.089976
C13	H30	1.090932
C13	H28	1.090046
C14	H32	1.090534
C14	H31	1.091848
C14	H33	1.089673

Solvation input


CPCM Dielectric	-0.01724840Eh
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	-2002.88499008	Eh
Nuclear Repulsion	1520.01034569	Eh
Electronic Energy	-3522.89533577	Eh
One Electron Energy	-5783.48057668	Eh
Two Electron Energy	2260.58524091	Eh
Potential Energy	-4000.73788775	Eh
Kinetic Energy	1997.85289767	Eh
Virial Ratio	2.00251875
Dispersion correction	-0.015032383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.28975	6.45819	0.16844
y	-6.47197	6.16768	-0.30428
z	-1.62575	0.51094	-1.11481
μ [Debye]			2.96832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88499008	Eh
Final Single Point Energy	-2002.90002246
CPCM Dielectric	-0.0172484	Eh
Nuclear Repulsion	1520.01034569	Eh
Dispersion correction	-0.015032383	Eh

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