Terbufos_CONF361_gas

Title:	Terbufos_CONF361_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391699
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_CONF361_gas
S	2.228126	0.396223	-1.040975
S	0.202933	-1.761968	-0.089222
S	-1.642312	0.408641	-1.962894
P	-1.222062	-0.242456	-0.202272
O	-2.363510	-1.041401	0.585981
O	-0.790008	0.879963	0.859270
C	3.346470	0.080337	0.393280
C	3.960714	-1.310199	0.327125
C	4.435167	1.141489	0.239125
C	2.608123	0.284555	1.711676
C	1.374014	-1.153620	-1.346660
C	-3.651866	-0.443801	0.774939
C	-0.543384	2.247761	0.514248
C	-4.639532	-1.534279	1.110203
C	-1.803091	3.074922	0.627483
H	4.726931	-1.406774	1.099687
H	3.224803	-2.093544	0.512016
H	4.435986	-1.496569	-0.636867
H	5.121322	1.093088	1.087230
H	4.014621	2.148525	0.216244
H	5.010988	0.996228	-0.674775
H	2.199094	1.292388	1.779676
H	1.786115	-0.417996	1.830754
H	3.297979	0.146819	2.548524
H	0.827517	-1.001935	-2.278448
H	2.072954	-1.975008	-1.501802
H	-3.591683	0.291222	1.581774
H	-3.954182	0.079227	-0.136758
H	0.215280	2.590081	1.218215
H	-0.119855	2.314358	-0.488608
H	-5.624351	-1.095936	1.271485
H	-4.719786	-2.255384	0.298142
H	-4.354868	-2.065476	2.017615
H	-2.541741	2.764771	-0.111264
H	-2.243534	2.999109	1.621774
H	-1.571296	4.124603	0.443784

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	1.845959
S1	C11	1.795818
S2	P4	2.086219
S2	C11	1.822819
S3	P4	1.923623
P4	O5	1.600800
P4	O6	1.604172
O5	C12	1.432722
O6	C13	1.432039
C7	C9	1.528093
C7	C10	1.524805
C7	C8	1.521599
C8	H17	1.090587
C8	H16	1.092368
C8	H18	1.090824
C9	H19	1.091986
C9	H21	1.089901
C9	H20	1.091560
C10	H24	1.093246
C10	H22	1.089796
C10	H23	1.087867
C11	H26	1.089617
C11	H25	1.090824
C12	H27	1.093098
C12	C14	1.508983
C12	H28	1.093684
C13	H29	1.090103
C13	C15	1.511251
C13	H30	1.090657
C14	H33	1.089312
C14	H31	1.089966
C14	H32	1.088979
C15	H35	1.090116
C15	H36	1.090552
C15	H34	1.089745

Total SCF energy

	Value	Units
Total Energy	-2042.18019291	Eh
Nuclear Repulsion	1733.12765834	Eh
Electronic Energy	-3775.30785125	Eh
One Electron Energy	-6261.18731186	Eh
Two Electron Energy	2485.87946062	Eh
Potential Energy	-4079.19501556	Eh
Kinetic Energy	2037.01482265	Eh
Virial Ratio	2.00253575
Dispersion correction	-0.018657532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.31384	-8.02695	0.28689
y	7.16520	-6.91226	0.25294
z	12.45331	-11.47685	0.97646
μ [Debye]			2.66556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18019291	Eh
Final Single Point Energy	-2042.19885044
Nuclear Repulsion	1733.12765834	Eh
Dispersion correction	-0.018657532	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License