Terbufos_CONF51_gas

Title:	Terbufos_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391623
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_CONF51_gas
S	2.011553	-0.798490	-0.957716
S	0.470574	0.733489	1.240226
S	-1.282639	0.543217	-1.681581
P	-1.350918	0.832468	0.218767
O	-2.286002	-0.160624	1.063821
O	-1.903606	2.252367	0.707247
C	3.357862	-1.529448	0.064112
C	3.597833	-2.893313	-0.580783
C	4.624830	-0.687659	-0.024076
C	2.926640	-1.708152	1.514057
C	1.659769	0.767460	-0.150713
C	-2.458746	-1.534314	0.694576
C	-2.921774	2.946418	-0.025906
C	-1.229608	-2.383684	0.933785
C	-4.273137	2.269606	0.035621
H	3.886139	-2.798206	-1.628637
H	4.405678	-3.410921	-0.059642
H	2.708821	-3.522805	-0.529336
H	4.489093	0.309996	0.396287
H	4.956337	-0.575345	-1.055961
H	5.430012	-1.161949	0.542524
H	2.789328	-0.755146	2.025997
H	1.990291	-2.260636	1.586967
H	3.694045	-2.260715	2.062261
H	2.566388	1.213514	0.256892
H	1.283211	1.439530	-0.919523
H	-3.292191	-1.879900	1.305605
H	-2.762190	-1.589909	-0.353850
H	-2.962658	3.934493	0.430848
H	-2.600700	3.066147	-1.063586
H	-0.408735	-2.111774	0.269849
H	-0.881191	-2.302942	1.963126
H	-1.480755	-3.427831	0.742144
H	-5.018856	2.915838	-0.428498
H	-4.275720	1.324828	-0.507131
H	-4.580553	2.081783	1.063421

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	1.796442
S1	C7	1.841461
S2	C11	1.830314
S2	P4	2.090696
S3	P4	1.923448
P4	O6	1.600059
P4	O5	1.604597
O5	C12	1.432901
O6	C13	1.433836
C7	C10	1.523229
C7	C8	1.527614
C7	C9	1.523678
C8	H16	1.090946
C8	H18	1.090527
C8	H17	1.091842
C9	H21	1.092842
C9	H19	1.091075
C9	H20	1.089632
C10	H24	1.093053
C10	H23	1.089635
C10	H22	1.090485
C11	H26	1.088367
C11	H25	1.089525
C12	H28	1.092871
C12	C14	1.513086
C12	H27	1.089687
C13	C15	1.512628
C13	H30	1.092796
C13	H29	1.089306
C14	H33	1.090891
C14	H32	1.089705
C14	H31	1.090219
C15	H36	1.089107
C15	H34	1.090467
C15	H35	1.089583

Total SCF energy

	Value	Units
Total Energy	-2042.17806458	Eh
Nuclear Repulsion	1719.72582899	Eh
Electronic Energy	-3761.90389357	Eh
One Electron Energy	-6234.56232259	Eh
Two Electron Energy	2472.65842902	Eh
Potential Energy	-4079.18575748	Eh
Kinetic Energy	2037.00769290	Eh
Virial Ratio	2.00253822
Dispersion correction	-0.018121021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.23293	-10.05386	0.17907
y	-12.13669	11.91886	-0.21784
z	3.90609	-3.33265	0.57344
μ [Debye]			1.62427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17806458	Eh
Final Single Point Energy	-2042.1961856
Nuclear Repulsion	1719.72582899	Eh
Dispersion correction	-0.018121021	Eh

Report data

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