Terbufos_CONF25_gas

Title:	Terbufos_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391780
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_CONF25_gas
S	2.003261	0.046759	-0.908168
S	-0.204044	-1.116927	0.930485
S	-1.666430	0.254304	-1.803845
P	-1.664513	0.167153	0.116660
O	-3.006344	-0.341597	0.818909
O	-1.535445	1.521259	0.950913
C	3.494943	-0.191746	0.145610
C	4.223440	-1.475241	-0.234891
C	4.364052	1.017903	-0.193491
C	3.151559	-0.186136	1.629208
C	0.930183	-1.330430	-0.483681
C	-3.902904	-1.251695	0.176010
C	-0.332650	2.295250	1.002994
C	-3.380412	-2.671042	0.137318
C	-0.165839	3.205270	-0.192258
H	4.468644	-1.493279	-1.296067
H	5.153389	-1.559953	0.331832
H	3.634728	-2.365502	-0.009384
H	3.864580	1.953272	0.062299
H	4.617465	1.047776	-1.254063
H	5.297620	0.972067	0.370652
H	4.067893	-0.255802	2.220777
H	2.634586	0.728876	1.917297
H	2.517037	-1.025999	1.911902
H	0.330371	-1.540394	-1.368409
H	1.508858	-2.225342	-0.254211
H	-4.819777	-1.194282	0.761994
H	-4.124705	-0.895917	-0.832938
H	-0.414858	2.873572	1.923224
H	0.532831	1.633680	1.101228
H	-3.093606	-3.020672	1.128508
H	-4.161647	-3.330575	-0.241788
H	-2.518288	-2.764967	-0.522210
H	0.702262	3.845715	-0.031504
H	-0.001058	2.641182	-1.107799
H	-1.036694	3.845385	-0.329641

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	1.841860
S1	C11	1.796757
S2	P4	2.108113
S2	C11	1.825355
S3	P4	1.922482
P4	O5	1.597652
P4	O6	1.595694
O5	C12	1.430181
O6	C13	1.431255
C7	C10	1.522829
C7	C9	1.527609
C7	C8	1.524089
C8	H18	1.090871
C8	H16	1.089286
C8	H17	1.092317
C9	H19	1.090787
C9	H20	1.090836
C9	H21	1.091745
C10	H23	1.089726
C10	H22	1.092921
C10	H24	1.089910
C11	H26	1.090132
C11	H25	1.089313
C12	C14	1.512958
C12	H27	1.089647
C12	H28	1.092589
C13	H30	1.093793
C13	H29	1.089971
C13	C15	1.511486
C14	H31	1.089475
C14	H33	1.089521
C14	H32	1.090428
C15	H35	1.087917
C15	H36	1.089500
C15	H34	1.090693

Total SCF energy

	Value	Units
Total Energy	-2042.17887741	Eh
Nuclear Repulsion	1732.65878578	Eh
Electronic Energy	-3774.83766320	Eh
One Electron Energy	-6260.19550446	Eh
Two Electron Energy	2485.35784127	Eh
Potential Energy	-4079.18898666	Eh
Kinetic Energy	2037.01010925	Eh
Virial Ratio	2.00253743
Dispersion correction	-0.018585756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.38938	-18.53953	0.84985
y	-1.37208	0.88216	-0.48992
z	3.97047	-3.29232	0.67815
μ [Debye]			3.03119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17887741	Eh
Final Single Point Energy	-2042.19746317
Nuclear Repulsion	1732.65878578	Eh
Dispersion correction	-0.018585756	Eh

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