Terbufos_CONF54_gas

Title:	Terbufos_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391608
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_CONF54_gas
S	2.130610	0.196663	-0.939495
S	-0.170426	-0.945267	0.778274
S	-1.861270	0.016771	-2.002706
P	-1.743686	0.155111	-0.088185
O	-2.986423	-0.345735	0.779678
O	-1.657498	1.621897	0.532441
C	3.555887	-0.148687	0.175130
C	4.309697	-1.382721	-0.307108
C	4.436979	1.091064	0.034658
C	3.122673	-0.314826	1.625287
C	0.986340	-1.150163	-0.617225
C	-3.886730	-1.351058	0.301484
C	-0.646789	2.546873	0.109285
C	-3.295427	-2.743100	0.336499
C	0.261007	2.884711	1.267095
H	5.181688	-1.562315	0.326847
H	3.693988	-2.282538	-0.263438
H	4.654245	-1.261676	-1.333820
H	3.925214	1.986838	0.388082
H	4.739076	1.257282	-1.000377
H	5.344362	0.966497	0.628915
H	4.005838	-0.412437	2.262213
H	2.546208	0.541052	1.974703
H	2.516709	-1.208422	1.778453
H	0.396908	-1.290271	-1.524317
H	1.519058	-2.081105	-0.424339
H	-4.751344	-1.280924	0.960424
H	-4.212370	-1.097528	-0.710177
H	-0.067406	2.143328	-0.725143
H	-1.170549	3.431342	-0.255702
H	-2.482808	-2.853208	-0.380392
H	-2.916205	-2.993128	1.326739
H	-4.068325	-3.467045	0.075957
H	0.989617	3.632908	0.953903
H	-0.299010	3.289921	2.109399
H	0.805798	2.003132	1.602139

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	1.842029
S1	C11	1.796428
S2	P4	2.106355
S2	C11	1.824146
S3	P4	1.923111
P4	O5	1.596380
P4	O6	1.595013
O5	C12	1.431746
O6	C13	1.433937
C7	C10	1.522574
C7	C9	1.527429
C7	C8	1.524343
C8	H17	1.091181
C8	H18	1.089726
C8	H16	1.092942
C9	H19	1.090515
C9	H20	1.090958
C9	H21	1.091789
C10	H23	1.089463
C10	H22	1.093244
C10	H24	1.090489
C11	H26	1.089792
C11	H25	1.090814
C12	H27	1.089348
C12	C14	1.512827
C12	H28	1.092601
C13	C15	1.509554
C13	H30	1.090791
C13	H29	1.093071
C14	H32	1.089449
C14	H31	1.089223
C14	H33	1.090573
C15	H36	1.089143
C15	H35	1.089628
C15	H34	1.090303

Total SCF energy

	Value	Units
Total Energy	-2042.17968828	Eh
Nuclear Repulsion	1721.29229840	Eh
Electronic Energy	-3763.47198668	Eh
One Electron Energy	-6237.37374204	Eh
Two Electron Energy	2473.90175537	Eh
Potential Energy	-4079.18667306	Eh
Kinetic Energy	2037.00698478	Eh
Virial Ratio	2.00253936
Dispersion correction	-0.018622815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.47504	-19.66042	0.81463
y	-1.98447	1.58401	-0.40046
z	7.98031	-7.27801	0.70230
μ [Debye]			2.91720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17968828	Eh
Final Single Point Energy	-2042.19831109
Nuclear Repulsion	1721.2922984	Eh
Dispersion correction	-0.018622815	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License