Terbufos_CONF527_octanol

Title:	Terbufos_CONF527_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391278
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF527_octanol
S	2.278460	0.412340	0.967270
S	0.246361	-1.078357	-0.808496
S	-2.407122	0.235971	-2.224749
P	-1.383284	0.184912	-0.594757
O	-2.153259	-0.289672	0.731560
O	-0.749992	1.552755	-0.073847
C	3.875311	-0.385502	0.496905
C	3.779630	-1.051262	-0.868166
C	4.862923	0.776103	0.447176
C	4.303146	-1.388326	1.559909
C	1.081592	-0.917061	0.820498
C	-2.967531	-1.478790	0.725254
C	-1.416858	2.819511	-0.256352
C	-4.431582	-1.117151	0.715009
C	-2.672860	2.952867	0.570709
H	3.440157	-0.355632	-1.635721
H	4.764653	-1.422694	-1.162868
H	3.107699	-1.911345	-0.864972
H	4.929694	1.295255	1.405286
H	4.592004	1.506111	-0.317113
H	5.859854	0.399079	0.209248
H	3.595661	-2.213499	1.659171
H	5.269216	-1.825077	1.293615
H	4.407688	-0.915170	2.536815
H	1.550171	-1.884208	1.004034
H	0.327170	-0.793481	1.596372
H	-2.718803	-2.115326	-0.127998
H	-2.703810	-2.029474	1.628471
H	-0.676768	3.561274	0.040153
H	-1.628589	2.962357	-1.318061
H	-4.706416	-0.595157	-0.201638
H	-5.028437	-2.028227	0.774964
H	-4.693423	-0.489906	1.567804
H	-3.459257	2.272705	0.241620
H	-2.479787	2.779766	1.629451
H	-3.055894	3.968655	0.462789

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	1.846003
S1	C11	1.794810
S2	C11	1.837729
S2	P4	2.072987
S3	P4	1.925545
P4	O5	1.605369
P4	O6	1.594804
O5	C12	1.441208
O6	C13	1.443152
C7	C9	1.525509
C7	C8	1.521779
C7	C10	1.522720
C8	H17	1.093198
C8	H18	1.091441
C8	H16	1.090084
C9	H21	1.092075
C9	H20	1.091076
C9	H19	1.091766
C10	H24	1.090482
C10	H23	1.093140
C10	H22	1.091466
C11	H25	1.090241
C11	H26	1.089222
C12	H28	1.090231
C12	H27	1.093198
C12	C14	1.508089
C13	H30	1.091999
C13	H29	1.088972
C13	C15	1.509753
C14	H31	1.090070
C14	H33	1.090530
C14	H32	1.090821
C15	H34	1.090569
C15	H35	1.090035
C15	H36	1.090957

Solvation input


CPCM Dielectric	-0.01920630Eh
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	-2042.20022350	Eh
Nuclear Repulsion	1688.44995535	Eh
Electronic Energy	-3730.65017885	Eh
One Electron Energy	-6172.35751939	Eh
Two Electron Energy	2441.70734055	Eh
Potential Energy	-4079.14527932	Eh
Kinetic Energy	2036.94505582	Eh
Virial Ratio	2.00257993
Dispersion correction	-0.017226146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.07228	-10.38910	0.68318
y	-0.94330	0.32225	-0.62105
z	11.22663	-9.55423	1.67240
μ [Debye]			4.85566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.2002235	Eh
Final Single Point Energy	-2042.21744964
CPCM Dielectric	-0.0192063	Eh
Nuclear Repulsion	1688.44995535	Eh
Dispersion correction	-0.017226146	Eh

Report data

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