Terbufos_CONF320_gas

Title:	Terbufos_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391726
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_CONF320_gas
S	2.055546	-0.286000	1.187087
S	0.310314	0.141346	-1.350380
S	-2.990404	-0.063861	-1.432782
P	-1.488590	0.525784	-0.395157
O	-1.381439	-0.072176	1.090878
O	-1.351904	2.091573	-0.083313
C	3.379544	-1.332076	0.449819
C	4.570315	-0.482366	0.023640
C	3.783843	-2.252718	1.600045
C	2.859786	-2.158052	-0.720147
C	1.544883	0.789785	-0.156498
C	-1.898896	-1.363498	1.430739
C	-2.493945	2.836527	0.368899
C	-1.109762	-2.504927	0.828819
C	-3.023262	3.704496	-0.747786
H	4.954506	0.110969	0.852763
H	5.376653	-1.124785	-0.338403
H	4.321158	0.197360	-0.792544
H	2.948288	-2.871038	1.930838
H	4.149946	-1.688031	2.458429
H	4.583853	-2.920404	1.274130
H	2.581461	-1.540050	-1.573942
H	3.638488	-2.845917	-1.059543
H	1.985359	-2.745011	-0.441229
H	1.158428	1.704631	0.288456
H	2.399977	1.079216	-0.767283
H	-1.858527	-1.398205	2.519027
H	-2.946937	-1.421202	1.127068
H	-3.276505	2.167544	0.736110
H	-2.151182	3.435453	1.213119
H	-1.492322	-3.448008	1.221092
H	-1.207991	-2.533126	-0.256254
H	-0.052979	-2.426571	1.080058
H	-3.395035	3.093528	-1.569083
H	-3.845801	4.318967	-0.380630
H	-2.250199	4.369928	-1.130510

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	1.841415
S1	C11	1.795358
S2	C11	1.835753
S2	P4	2.072752
S3	P4	1.918278
P4	O6	1.602381
P4	O5	1.605409
O5	C12	1.432054
O6	C13	1.436562
C7	C8	1.523670
C7	C10	1.523550
C7	C9	1.527763
C8	H16	1.089538
C8	H18	1.090992
C8	H17	1.092684
C9	H21	1.091806
C9	H20	1.090746
C9	H19	1.090823
C10	H23	1.093035
C10	H22	1.090118
C10	H24	1.089467
C11	H26	1.089961
C11	H25	1.088244
C12	H27	1.089589
C12	H28	1.092674
C12	C14	1.512581
C13	H30	1.090370
C13	H29	1.093061
C13	C15	1.510143
C14	H33	1.089060
C14	H32	1.089875
C14	H31	1.090703
C15	H36	1.089451
C15	H35	1.090389
C15	H34	1.089048

Total SCF energy

	Value	Units
Total Energy	-2042.17940934	Eh
Nuclear Repulsion	1713.67790910	Eh
Electronic Energy	-3755.85731844	Eh
One Electron Energy	-6222.25781795	Eh
Two Electron Energy	2466.40049951	Eh
Potential Energy	-4079.18500287	Eh
Kinetic Energy	2037.00559353	Eh
Virial Ratio	2.00253991
Dispersion correction	-0.018432915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.13697	-15.18931	0.94766
y	-6.65997	6.74993	0.08996
z	6.66311	-5.86731	0.79580
μ [Debye]			3.15372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17940934	Eh
Final Single Point Energy	-2042.19784225
Nuclear Repulsion	1713.6779091	Eh
Dispersion correction	-0.018432915	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License