Terbufos_CONF261_octanol

Title:	Terbufos_CONF261_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391440
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_CONF261_octanol
S	2.230221	0.304091	-0.927433
S	-0.096883	-1.094649	0.529959
S	-1.626909	-0.092525	-2.352696
P	-1.460166	0.154104	-0.450347
O	-2.773443	-0.122229	0.427193
O	-1.135146	1.668288	-0.085931
C	3.609163	0.100709	0.282673
C	3.088867	-0.159939	1.688558
C	4.533248	-1.023024	-0.166735
C	4.342942	1.437729	0.235528
C	1.242688	-1.177764	-0.711853
C	-3.509602	-1.355578	0.313576
C	-0.500745	2.141562	1.119729
C	-4.950043	-1.090000	0.665839
C	-1.311272	1.924564	2.372822
H	2.397905	0.616515	2.017238
H	2.583190	-1.122652	1.772473
H	3.928716	-0.179544	2.387787
H	4.938219	-0.835444	-1.160924
H	4.027094	-1.989714	-0.185786
H	5.372262	-1.115999	0.526821
H	4.703868	1.671534	-0.767965
H	3.708012	2.259943	0.569626
H	5.212379	1.400383	0.895324
H	0.791109	-1.423455	-1.673377
H	1.858459	-2.029889	-0.421753
H	-3.426980	-1.746522	-0.703317
H	-3.069998	-2.087742	0.993757
H	0.486425	1.683836	1.202821
H	-0.356014	3.206176	0.941146
H	-5.507016	-2.026056	0.617219
H	-5.051671	-0.694792	1.677171
H	-5.409941	-0.389422	-0.031437
H	-1.386557	0.873549	2.651189
H	-0.812368	2.441691	3.193928
H	-2.316227	2.337494	2.283532

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	1.845861
S1	C11	1.793764
S2	P4	2.092588
S2	C11	1.828512
S3	P4	1.925503
P4	O6	1.590971
P4	O5	1.603475
O5	C12	1.440829
O6	C13	1.442244
C7	C10	1.525869
C7	C8	1.521564
C7	C9	1.522720
C8	H18	1.093001
C8	H16	1.090110
C8	H17	1.090673
C9	H20	1.091350
C9	H21	1.092524
C9	H19	1.089770
C10	H23	1.091235
C10	H22	1.091756
C10	H24	1.092083
C11	H26	1.090619
C11	H25	1.090328
C12	H27	1.092582
C12	C14	1.506483
C12	H28	1.091770
C13	H29	1.091294
C13	H30	1.089147
C13	C15	1.508073
C14	H32	1.090555
C14	H31	1.090314
C14	H33	1.090188
C15	H36	1.090146
C15	H35	1.091119
C15	H34	1.089857

Solvation input


CPCM Dielectric	-0.02062289Eh
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	-2042.19898888	Eh
Nuclear Repulsion	1713.68583303	Eh
Electronic Energy	-3755.88482191	Eh
One Electron Energy	-6222.62232702	Eh
Two Electron Energy	2466.73750511	Eh
Potential Energy	-4079.15443455	Eh
Kinetic Energy	2036.95544567	Eh
Virial Ratio	2.00257421
Dispersion correction	-0.017904490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.12862	-11.99765	1.13098
y	-0.04876	-0.74514	-0.79391
z	16.88975	-14.44186	2.44789
μ [Debye]			7.14492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19898888	Eh
Final Single Point Energy	-2042.21689337
CPCM Dielectric	-0.02062289	Eh
Nuclear Repulsion	1713.68583303	Eh
Dispersion correction	-0.017904490	Eh

Report data

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