Terbufos_CONF92_gas

Title:	Terbufos_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391551
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_CONF92_gas
S	1.903552	-0.570013	1.279738
S	0.524413	0.398117	-1.319524
S	-2.753906	0.337626	-1.815190
P	-1.373074	0.716436	-0.539151
O	-1.427813	-0.096376	0.844208
O	-1.257828	2.218556	0.011024
C	3.372135	-1.419947	0.564961
C	3.519715	-2.674251	1.423422
C	3.147885	-1.809696	-0.890120
C	4.609922	-0.542292	0.705237
C	1.591580	0.771523	0.127354
C	-1.996422	-1.409631	0.933027
C	-2.417784	3.048959	0.155669
C	-1.229030	-2.466954	0.170296
C	-3.347915	2.590118	1.256187
H	2.654642	-3.330384	1.322835
H	4.403311	-3.234224	1.111124
H	3.639991	-2.428944	2.479731
H	2.236581	-2.393104	-1.015703
H	3.990088	-2.409792	-1.243391
H	3.079464	-0.942267	-1.547557
H	5.490044	-1.066656	0.325255
H	4.522508	0.384563	0.135951
H	4.793519	-0.278811	1.746156
H	1.156182	1.596790	0.687075
H	2.525673	1.143202	-0.293288
H	-1.999226	-1.632432	1.999154
H	-3.033414	-1.371284	0.591003
H	-2.021315	4.040329	0.371165
H	-2.946420	3.096519	-0.799170
H	-1.667784	-3.442901	0.381984
H	-1.284130	-2.307007	-0.905966
H	-0.181694	-2.485244	0.467178
H	-4.135652	3.331605	1.393105
H	-3.828277	1.644482	1.007293
H	-2.822547	2.475428	2.203242

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	C11	1.795838
S1	C7	1.841203
S2	C11	1.836228
S2	P4	2.076238
S3	P4	1.917934
P4	O6	1.603851
P4	O5	1.605410
O5	C12	1.433821
O6	C13	1.433872
C7	C9	1.522975
C7	C8	1.527093
C7	C10	1.523835
C8	H17	1.091715
C8	H18	1.091069
C8	H16	1.090403
C9	H19	1.089317
C9	H20	1.092804
C9	H21	1.090568
C10	H22	1.092684
C10	H24	1.089331
C10	H23	1.091232
C11	H25	1.088083
C11	H26	1.089777
C12	H28	1.092613
C12	H27	1.089162
C12	C14	1.512806
C13	H29	1.089239
C13	H30	1.092445
C13	C15	1.512223
C14	H33	1.088754
C14	H32	1.089476
C14	H31	1.090775
C15	H35	1.089460
C15	H36	1.089072
C15	H34	1.090449

Total SCF energy

	Value	Units
Total Energy	-2042.17875079	Eh
Nuclear Repulsion	1720.93877220	Eh
Electronic Energy	-3763.11752299	Eh
One Electron Energy	-6236.79430700	Eh
Two Electron Energy	2473.67678401	Eh
Potential Energy	-4079.18768953	Eh
Kinetic Energy	2037.00893874	Eh
Virial Ratio	2.00253794
Dispersion correction	-0.018640263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.48872	-13.65601	0.83271
y	-9.94036	9.90092	-0.03944
z	10.22926	-9.32760	0.90166
μ [Debye]			3.12131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17875079	Eh
Final Single Point Energy	-2042.19739105
Nuclear Repulsion	1720.9387722	Eh
Dispersion correction	-0.018640263	Eh

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