Terbufos_CONF658_gas

Title:	Terbufos_CONF658_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391575
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_CONF658_gas
S	2.324912	0.514902	-0.502222
S	-0.101842	-0.328886	-2.097775
S	-3.221790	0.276345	-1.264815
P	-1.488022	-0.118756	-0.555351
O	-1.301604	-1.466285	0.290057
O	-0.881085	0.942319	0.482406
C	3.021348	-0.219984	1.036616
C	1.916716	-0.595205	2.016832
C	3.895385	-1.424131	0.708923
C	3.875265	0.902371	1.622308
C	1.409892	-0.863990	-1.232605
C	-2.397241	-2.086325	0.977318
C	-0.785583	2.319651	0.102818
C	-2.780289	-1.343017	2.236390
C	-0.105313	3.073318	1.217113
H	1.252276	-1.366105	1.626355
H	2.358116	-0.986945	2.936651
H	1.300892	0.265547	2.270943
H	4.686907	-1.160042	0.007881
H	3.319626	-2.242715	0.274471
H	4.362032	-1.808393	1.619375
H	3.277387	1.788708	1.840244
H	4.327446	0.570735	2.558940
H	4.679489	1.192664	0.945508
H	2.003280	-1.355394	-2.003492
H	1.156074	-1.612122	-0.484199
H	-3.250662	-2.169502	0.300560
H	-2.048410	-3.092703	1.206826
H	-0.207824	2.404733	-0.821539
H	-1.789068	2.709168	-0.087109
H	-3.204681	-0.365819	2.008288
H	-3.534612	-1.913583	2.779081
H	-1.922308	-1.205056	2.893576
H	-0.658626	2.992045	2.152357
H	0.906957	2.701999	1.372597
H	-0.040731	4.129333	0.955079

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	1.808885
S1	C7	1.842038
S2	P4	2.084400
S2	C11	1.822140
S3	P4	1.914522
P4	O6	1.603494
P4	O5	1.601656
O5	C12	1.434293
O6	C13	1.431870
C7	C10	1.527053
C7	C8	1.523754
C7	C9	1.523579
C8	H18	1.088442
C8	H17	1.092868
C8	H16	1.090064
C9	H21	1.092858
C9	H20	1.091021
C9	H19	1.089821
C10	H22	1.091122
C10	H24	1.090461
C10	H23	1.091664
C11	H25	1.089887
C11	H26	1.088226
C12	H28	1.089566
C12	H27	1.092359
C12	C14	1.511455
C13	H29	1.093380
C13	H30	1.093059
C13	C15	1.507460
C14	H33	1.089522
C14	H31	1.089521
C14	H32	1.090441
C15	H35	1.089378
C15	H36	1.089954
C15	H34	1.089698

Total SCF energy

	Value	Units
Total Energy	-2042.17996954	Eh
Nuclear Repulsion	1742.45708065	Eh
Electronic Energy	-3784.63705019	Eh
One Electron Energy	-6279.58292659	Eh
Two Electron Energy	2494.94587641	Eh
Potential Energy	-4079.18588462	Eh
Kinetic Energy	2037.00591508	Eh
Virial Ratio	2.00254003
Dispersion correction	-0.019737530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.20029	-16.16429	1.03600
y	-0.36607	-0.14688	-0.51295
z	23.45838	-22.10160	1.35678
μ [Debye]			4.53072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17996954	Eh
Final Single Point Energy	-2042.19970707
Nuclear Repulsion	1742.45708065	Eh
Dispersion correction	-0.019737530	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License