Terbufos_CONF438_gas

Title:	Terbufos_CONF438_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391654
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_CONF438_gas
S	2.254063	0.117776	0.720868
S	-0.232556	-1.433171	1.206033
S	-1.093115	0.083768	-1.741759
P	-1.567047	-0.242839	0.095358
O	-2.901841	-1.082547	0.351931
O	-1.876721	1.034530	1.008607
C	3.461946	0.309775	-0.655427
C	4.439458	1.365644	-0.143738
C	4.198485	-0.998537	-0.915882
C	2.763621	0.805262	-1.914778
C	1.278499	-1.318432	0.214398
C	-3.988102	-1.081208	-0.582534
C	-0.884046	1.956818	1.469160
C	-4.744144	0.228366	-0.595051
C	-0.460669	2.956020	0.416894
H	4.962178	1.027710	0.751478
H	5.186844	1.577912	-0.910833
H	3.932550	2.302753	0.091240
H	3.537247	-1.770047	-1.312839
H	4.663486	-1.382063	-0.007500
H	4.985570	-0.841512	-1.657386
H	2.263248	1.756967	-1.739454
H	3.492850	0.946224	-2.716703
H	2.011090	0.104253	-2.275603
H	1.004575	-1.272728	-0.840697
H	1.812734	-2.249288	0.403127
H	-3.610903	-1.318739	-1.580063
H	-4.630301	-1.899939	-0.260619
H	-1.349444	2.461628	2.315585
H	-0.017422	1.408171	1.846586
H	-5.616135	0.135571	-1.243226
H	-5.089911	0.499194	0.401615
H	-4.130153	1.041008	-0.982695
H	0.198883	3.693311	0.876042
H	0.083874	2.478356	-0.395030
H	-1.317046	3.482885	-0.002472

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	1.841204
S1	C11	1.808571
S2	P4	2.105078
S2	C11	1.811020
S3	P4	1.925171
P4	O5	1.597690
P4	O6	1.600498
O5	C12	1.432896
O6	C13	1.431128
C7	C8	1.527159
C7	C10	1.522869
C7	C9	1.523813
C8	H16	1.090343
C8	H18	1.091029
C8	H17	1.091823
C9	H21	1.092698
C9	H19	1.090889
C9	H20	1.090172
C10	H23	1.093037
C10	H22	1.089428
C10	H24	1.089913
C11	H25	1.091031
C11	H26	1.089733
C12	H28	1.089206
C12	H27	1.092595
C12	C14	1.512197
C13	H30	1.092932
C13	H29	1.089892
C13	C15	1.511594
C14	H32	1.089149
C14	H31	1.090463
C14	H33	1.089789
C15	H34	1.090607
C15	H35	1.088077
C15	H36	1.089420

Total SCF energy

	Value	Units
Total Energy	-2042.17825986	Eh
Nuclear Repulsion	1723.59560348	Eh
Electronic Energy	-3765.77386334	Eh
One Electron Energy	-6242.11991275	Eh
Two Electron Energy	2476.34604941	Eh
Potential Energy	-4079.18027290	Eh
Kinetic Energy	2037.00201303	Eh
Virial Ratio	2.00254111
Dispersion correction	-0.018581175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.55541	-13.24292	0.31249
y	10.69003	-10.50938	0.18064
z	-8.01247	7.88189	-0.13058
μ [Debye]			0.97565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17825986	Eh
Final Single Point Energy	-2042.19684104
Nuclear Repulsion	1723.59560348	Eh
Dispersion correction	-0.018581175	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License