Terbufos_CONF299_gas

Title:	Terbufos_CONF299_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391746
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_CONF299_gas
S	1.864662	-0.527776	1.328988
S	0.380585	0.573118	-1.161225
S	-2.807480	0.129422	-1.754870
P	-1.538071	0.435366	-0.352520
O	-1.423351	-0.624903	0.835636
O	-1.735071	1.728939	0.571788
C	3.407165	-1.135026	0.531559
C	3.196098	-1.435609	-0.946206
C	4.538180	-0.132401	0.726151
C	3.720195	-2.425033	1.287349
C	1.389402	0.892304	0.336302
C	-1.282512	-2.021101	0.532380
C	-2.393856	2.905103	0.091457
C	-2.603668	-2.735556	0.693615
C	-1.530007	3.720297	-0.844425
H	3.015763	-0.533367	-1.531090
H	4.090861	-1.909619	-1.356985
H	2.351670	-2.104953	-1.103865
H	4.710657	0.071406	1.782367
H	4.334973	0.817672	0.229722
H	5.464939	-0.522055	0.297981
H	3.845139	-2.246715	2.356288
H	2.931700	-3.166774	1.155921
H	4.650297	-2.855596	0.911453
H	0.845149	1.573416	0.988764
H	2.269465	1.431354	-0.014585
H	-0.887125	-2.157813	-0.478464
H	-0.530456	-2.398288	1.223844
H	-3.330587	2.625068	-0.395607
H	-2.636888	3.472298	0.989665
H	-3.000026	-2.609901	1.700708
H	-3.339884	-2.367033	-0.019231
H	-2.466034	-3.803120	0.518142
H	-2.041327	4.652902	-1.085061
H	-0.571799	3.971315	-0.389660
H	-1.340934	3.193887	-1.779091

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	1.796643
S1	C7	1.839555
S2	C11	1.833624
S2	P4	2.086677
S3	P4	1.916138
P4	O6	1.602025
P4	O5	1.596573
O5	C12	1.435677
O6	C13	1.431111
C7	C8	1.522724
C7	C10	1.527522
C7	C9	1.523915
C8	H16	1.090253
C8	H18	1.089007
C8	H17	1.092715
C9	H19	1.089439
C9	H20	1.091042
C9	H21	1.092722
C10	H24	1.091683
C10	H22	1.090889
C10	H23	1.090494
C11	H26	1.090049
C11	H25	1.088959
C12	H28	1.089027
C12	C14	1.510595
C12	H27	1.093996
C13	H30	1.089749
C13	C15	1.512168
C13	H29	1.092298
C14	H31	1.089553
C14	H33	1.090608
C14	H32	1.089024
C15	H35	1.089947
C15	H36	1.089246
C15	H34	1.090461

Total SCF energy

	Value	Units
Total Energy	-2042.18113462	Eh
Nuclear Repulsion	1716.33147833	Eh
Electronic Energy	-3758.51261294	Eh
One Electron Energy	-6227.44729363	Eh
Two Electron Energy	2468.93468069	Eh
Potential Energy	-4079.19253821	Eh
Kinetic Energy	2037.01140359	Eh
Virial Ratio	2.00253790
Dispersion correction	-0.018105881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.33339	-17.10900	1.22439
y	-5.16492	5.36123	0.19630
z	4.54687	-4.09044	0.45644
μ [Debye]			3.35863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18113462	Eh
Final Single Point Energy	-2042.1992405
Nuclear Repulsion	1716.33147833	Eh
Dispersion correction	-0.018105881	Eh

Report data

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