Terbufos_CONF121_water

Title:	Terbufos_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391171
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_CONF121_water
S	2.177524	0.662931	-0.765271
S	0.184488	-1.397308	0.393259
S	-1.789283	0.265101	-1.836646
P	-1.573836	-0.342436	-0.018860
O	-2.637388	-1.411147	0.514829
O	-1.709798	0.768141	1.132018
C	3.709419	0.188469	0.146612
C	3.381625	-0.552186	1.433870
C	4.610140	-0.653743	-0.745243
C	4.382178	1.520606	0.461587
C	1.296222	-0.884069	-0.966366
C	-3.994526	-1.466461	0.022228
C	-0.714792	1.778261	1.389880
C	-4.833033	-0.309630	0.503098
C	-0.771946	2.933754	0.421943
H	4.303557	-0.723709	1.994629
H	2.701226	0.016725	2.067297
H	2.937575	-1.530235	1.245820
H	5.532317	-0.897506	-0.212130
H	4.879118	-0.121815	-1.657948
H	4.142828	-1.598446	-1.026977
H	3.764070	2.143357	1.109555
H	5.325515	1.334600	0.978323
H	4.608655	2.086270	-0.443687
H	0.703391	-0.817477	-1.877808
H	1.986540	-1.718262	-1.094899
H	-3.980397	-1.517398	-1.068112
H	-4.381060	-2.412474	0.397351
H	-0.924254	2.116288	2.403559
H	0.278925	1.321713	1.389598
H	-4.504163	0.639876	0.080239
H	-5.864204	-0.469328	0.186758
H	-4.824670	-0.232534	1.589914
H	-0.090369	3.709821	0.772153
H	-0.463210	2.647160	-0.581607
H	-1.771393	3.365794	0.369849

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	1.844816
S1	C11	1.791743
S2	P4	2.091483
S2	C11	1.829740
S3	P4	1.928695
P4	O5	1.599409
P4	O6	1.605113
O5	C12	1.444832
O6	C13	1.441136
C7	C8	1.520872
C7	C10	1.525255
C7	C9	1.521849
C8	H17	1.089877
C8	H16	1.092625
C8	H18	1.090469
C9	H19	1.092722
C9	H21	1.090971
C9	H20	1.090104
C10	H22	1.090752
C10	H23	1.091558
C10	H24	1.091233
C11	H26	1.090384
C11	H25	1.089316
C12	H27	1.091621
C12	H28	1.088608
C12	C14	1.507511
C13	H30	1.093577
C13	H29	1.088890
C13	C15	1.508421
C14	H33	1.089579
C14	H32	1.090361
C14	H31	1.090196
C15	H34	1.090630
C15	H35	1.088378
C15	H36	1.090076

Solvation input


CPCM Dielectric	-0.01910234Eh
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	-2042.18416436	Eh
Nuclear Repulsion	1711.98126860	Eh
Electronic Energy	-3754.16543295	Eh
One Electron Energy	-6219.54609590	Eh
Two Electron Energy	2465.38066295	Eh
Potential Energy	-4079.16104176	Eh
Kinetic Energy	2036.97687740	Eh
Virial Ratio	2.00255638
Dispersion correction	-0.018054337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.83662	-13.76708	1.06954
y	7.05873	-7.25974	-0.20101
z	6.72919	-5.70615	1.02304
μ [Debye]			3.79650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18416436	Eh
Final Single Point Energy	-2042.20221869
CPCM Dielectric	-0.01910234	Eh
Nuclear Repulsion	1711.9812686	Eh
Dispersion correction	-0.018054337	Eh

Report data

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