Terbufos_CONF180_gas

Title:	Terbufos_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391833
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_CONF180_gas
S	2.729011	-0.087369	1.148819
S	-0.276844	0.022198	1.289708
S	-0.871324	0.834424	-1.951826
P	-1.655281	0.450430	-0.231621
O	-2.637805	-0.802327	-0.114146
O	-2.678030	1.540364	0.334760
C	3.013266	-1.167237	-0.316509
C	1.805529	-2.043374	-0.620160
C	3.385224	-0.329153	-1.533565
C	4.198322	-2.032264	0.109339
C	1.257749	0.847648	0.723998
C	-2.284915	-2.088487	-0.638615
C	-2.564019	2.928616	0.019685
C	-2.040317	-3.079548	0.475342
C	-1.386733	3.592200	0.700303
H	2.064084	-2.756244	-1.407335
H	1.484546	-2.604466	0.257028
H	0.961133	-1.456173	-0.980977
H	4.253037	0.298858	-1.334311
H	2.563646	0.312119	-1.855259
H	3.624374	-0.982957	-2.375858
H	5.071841	-1.427628	0.358053
H	3.953659	-2.649251	0.974555
H	4.478483	-2.698169	-0.708935
H	1.335858	1.809285	1.227817
H	1.186628	1.028840	-0.349380
H	-3.126054	-2.400284	-1.258679
H	-1.413712	-2.011658	-1.294936
H	-2.503740	3.056278	-1.063800
H	-3.501976	3.366577	0.359301
H	-1.866551	-4.067603	0.047815
H	-1.165902	-2.809605	1.066289
H	-2.900235	-3.149284	1.140608
H	-0.438983	3.246295	0.286607
H	-1.434328	4.669724	0.541192
H	-1.389115	3.407444	1.774064

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	1.842309
S1	C11	1.794252
S2	C11	1.832040
S2	P4	2.097120
S3	P4	1.929027
P4	O5	1.596419
P4	O6	1.598361
O5	C12	1.433111
O6	C13	1.428116
C7	C9	1.523799
C7	C10	1.527736
C7	C8	1.522645
C8	H16	1.093014
C8	H18	1.089953
C8	H17	1.089639
C9	H21	1.092753
C9	H20	1.090737
C9	H19	1.089587
C10	H23	1.090473
C10	H22	1.091091
C10	H24	1.091555
C11	H26	1.090885
C11	H25	1.088430
C12	H27	1.090510
C12	H28	1.093460
C12	C14	1.510937
C13	H30	1.089455
C13	H29	1.092644
C13	C15	1.513138
C14	H31	1.090517
C14	H33	1.089450
C14	H32	1.089353
C15	H36	1.089543
C15	H35	1.090247
C15	H34	1.090424

Total SCF energy

	Value	Units
Total Energy	-2042.17971312	Eh
Nuclear Repulsion	1724.81772991	Eh
Electronic Energy	-3766.99744303	Eh
One Electron Energy	-6244.20490069	Eh
Two Electron Energy	2477.20745766	Eh
Potential Energy	-4079.18191253	Eh
Kinetic Energy	2037.00219942	Eh
Virial Ratio	2.00254173
Dispersion correction	-0.019324273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.52344	-12.45931	0.06413
y	-7.88133	7.75151	-0.12982
z	-3.74868	3.64546	-0.10322
μ [Debye]			0.45199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17971312	Eh
Final Single Point Energy	-2042.19903739
Nuclear Repulsion	1724.81772991	Eh
Dispersion correction	-0.019324273	Eh

Report data

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