Terbufos_CONF267_gas

Title:	Terbufos_CONF267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391770
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_CONF267_gas
S	2.994096	-0.210467	1.094125
S	0.004703	-0.109298	1.304189
S	-0.842310	0.625492	-1.920323
P	-1.393742	0.564849	-0.071860
O	-2.645128	-0.382846	0.260001
O	-1.857262	1.958138	0.563680
C	3.244787	-1.263358	-0.397130
C	2.016774	-2.107070	-0.710983
C	3.623054	-0.400650	-1.594782
C	4.416063	-2.161137	-0.002895
C	1.519703	0.736751	0.710411
C	-2.970246	-1.536296	-0.524711
C	-2.806892	2.794102	-0.109275
C	-2.037194	-2.699942	-0.275760
C	-2.913754	4.088544	0.659645
H	2.254493	-2.802689	-1.519951
H	1.695349	-2.686410	0.154124
H	1.176330	-1.498178	-1.046371
H	2.809998	0.262424	-1.894196
H	3.846243	-1.036030	-2.455380
H	4.501905	0.208893	-1.385264
H	5.302454	-1.580143	0.257110
H	4.164175	-2.796955	0.846493
H	4.679303	-2.809482	-0.840670
H	1.603373	1.694225	1.220708
H	1.429344	0.925523	-0.360441
H	-3.989895	-1.789755	-0.235662
H	-2.974787	-1.267631	-1.583678
H	-2.475972	2.971452	-1.136045
H	-3.774767	2.286624	-0.150174
H	-1.982156	-2.951044	0.783120
H	-2.404333	-3.575790	-0.811941
H	-1.029186	-2.492614	-0.633044
H	-3.643902	4.740527	0.179738
H	-3.239946	3.915911	1.684775
H	-1.959362	4.613514	0.685148

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	1.842625
S1	C11	1.793960
S2	C11	1.834011
S2	P4	2.074520
S3	P4	1.929915
P4	O5	1.604439
P4	O6	1.600005
O5	C12	1.432453
O6	C13	1.433004
C7	C9	1.523720
C7	C10	1.527520
C7	C8	1.522619
C8	H16	1.093081
C8	H18	1.090679
C8	H17	1.089660
C9	H20	1.092772
C9	H19	1.091044
C9	H21	1.089871
C10	H23	1.090492
C10	H22	1.091259
C10	H24	1.091565
C11	H26	1.091111
C11	H25	1.088191
C12	C14	1.512162
C12	H28	1.092526
C12	H27	1.089713
C13	H29	1.093260
C13	H30	1.093613
C13	C15	1.509383
C14	H31	1.089637
C14	H32	1.090592
C14	H33	1.089365
C15	H36	1.089545
C15	H35	1.089539
C15	H34	1.090187

Total SCF energy

	Value	Units
Total Energy	-2042.18274024	Eh
Nuclear Repulsion	1698.94677448	Eh
Electronic Energy	-3741.12951472	Eh
One Electron Energy	-6192.70535689	Eh
Two Electron Energy	2451.57584217	Eh
Potential Energy	-4079.18475160	Eh
Kinetic Energy	2037.00201136	Eh
Virial Ratio	2.00254331
Dispersion correction	-0.017889538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.14162	-6.70608	-0.56446
y	-6.85878	6.71660	-0.14218
z	-7.08432	6.80366	-0.28066
μ [Debye]			1.64256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18274024	Eh
Final Single Point Energy	-2042.20062977
Nuclear Repulsion	1698.94677448	Eh
Dispersion correction	-0.017889538	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License