Terbufos_CONF239_water

Title:	Terbufos_CONF239_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391090
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_CONF239_water
S	2.067017	0.029071	-0.980297
S	0.066263	-1.724958	0.598835
S	-1.569393	-0.022682	-1.871334
P	-1.263469	-0.228949	0.023291
O	-2.468061	-0.756912	0.934304
O	-0.809363	1.105603	0.786890
C	3.455912	0.084896	0.230126
C	4.017281	1.494726	0.066495
C	2.963920	-0.116454	1.655158
C	4.515780	-0.946805	-0.129733
C	1.301658	-1.576724	-0.740022
C	-3.722918	-0.044554	1.017502
C	-0.508939	2.354518	0.137050
C	-4.755919	-0.654395	0.103377
C	-1.727163	3.241031	0.079512
H	4.356111	1.683751	-0.953599
H	3.279332	2.254534	0.329070
H	4.875905	1.621429	0.728465
H	2.163302	0.579449	1.906941
H	3.791383	0.051737	2.348809
H	2.597700	-1.128631	1.824771
H	4.138786	-1.968198	-0.059543
H	4.895896	-0.793488	-1.139758
H	5.357167	-0.867648	0.562980
H	0.818045	-1.841405	-1.679285
H	2.043216	-2.347571	-0.528445
H	-4.029979	-0.121088	2.059692
H	-3.583374	1.016026	0.796418
H	0.282944	2.806978	0.733148
H	-0.109313	2.170777	-0.860057
H	-5.711320	-0.154413	0.265188
H	-4.485929	-0.534424	-0.944973
H	-4.896248	-1.715526	0.310163
H	-2.507595	2.805286	-0.545084
H	-2.137541	3.429187	1.071814
H	-1.450816	4.202296	-0.355269

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	1.843168
S1	C11	1.795016
S2	P4	2.082662
S2	C11	1.827762
S3	P4	1.930217
P4	O5	1.599916
P4	O6	1.603223
O5	C12	1.445352
O6	C13	1.439561
C7	C9	1.520958
C7	C8	1.526280
C7	C10	1.522244
C8	H17	1.091248
C8	H16	1.091388
C8	H18	1.091555
C9	H20	1.092765
C9	H19	1.090259
C9	H21	1.089673
C10	H22	1.091006
C10	H24	1.092726
C10	H23	1.090021
C11	H26	1.090357
C11	H25	1.089106
C12	H27	1.089176
C12	C14	1.508185
C12	H28	1.092328
C13	H29	1.089556
C13	H30	1.089809
C13	C15	1.507742
C14	H33	1.090161
C14	H32	1.089186
C14	H31	1.090393
C15	H36	1.090611
C15	H34	1.090444
C15	H35	1.090172

Solvation input


CPCM Dielectric	-0.02023368Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18524853	Eh
Nuclear Repulsion	1733.40531109	Eh
Electronic Energy	-3775.59055962	Eh
One Electron Energy	-6262.52335709	Eh
Two Electron Energy	2486.93279747	Eh
Potential Energy	-4079.16684327	Eh
Kinetic Energy	2036.98159474	Eh
Virial Ratio	2.00255459
Dispersion correction	-0.018511903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.97020	-9.26527	0.70493
y	10.67341	-9.86981	0.80360
z	6.16260	-5.00851	1.15409
μ [Debye]			3.99849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18524853	Eh
Final Single Point Energy	-2042.20376043
CPCM Dielectric	-0.02023368	Eh
Nuclear Repulsion	1733.40531109	Eh
Dispersion correction	-0.018511903	Eh

Report data

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