Terbufos_CONF84_gas

Title:	Terbufos_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391555
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_CONF84_gas
S	1.803411	-0.953553	1.197143
S	0.300289	0.758205	-0.899162
S	-2.885644	0.549268	-1.641269
P	-1.642323	0.507376	-0.184310
O	-1.600789	-0.784953	0.752399
O	-1.823054	1.588670	0.987421
C	3.374908	-1.241698	0.283455
C	3.730951	-2.687587	0.622362
C	3.188375	-1.092133	-1.220651
C	4.464778	-0.305007	0.791755
C	1.282324	0.674965	0.646806
C	-1.983446	-2.080498	0.271697
C	-2.363153	2.889443	0.731715
C	-1.022298	-2.663382	-0.740181
C	-1.391565	3.814252	0.031869
H	4.682745	-2.951236	0.157281
H	3.834684	-2.836755	1.698153
H	2.974869	-3.381782	0.253982
H	2.983176	-0.061981	-1.514236
H	2.370493	-1.710653	-1.588615
H	4.104164	-1.393306	-1.735487
H	4.227087	0.743279	0.603841
H	4.623955	-0.425852	1.862735
H	5.408135	-0.512669	0.280932
H	0.709076	1.125215	1.455923
H	2.145899	1.319396	0.482174
H	-2.022590	-2.699845	1.166617
H	-2.991419	-2.022445	-0.145506
H	-3.283896	2.791957	0.151987
H	-2.624744	3.277555	1.715657
H	-0.005998	-2.688734	-0.350409
H	-1.331430	-3.683214	-0.972885
H	-1.024031	-2.097056	-1.671015
H	-0.446906	3.887828	0.570565
H	-1.181930	3.488173	-0.985771
H	-1.825656	4.813114	-0.021613

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	1.796239
S1	C7	1.840504
S2	C11	1.833395
S2	P4	2.085107
S3	P4	1.915811
P4	O5	1.596641
P4	O6	1.604623
O5	C12	1.433854
O6	C13	1.431469
C7	C8	1.527161
C7	C9	1.522990
C7	C10	1.524328
C8	H18	1.090537
C8	H17	1.091026
C8	H16	1.091661
C9	H21	1.092900
C9	H20	1.089447
C9	H19	1.090647
C10	H23	1.089467
C10	H22	1.091198
C10	H24	1.092697
C11	H25	1.089040
C11	H26	1.090026
C12	H28	1.092446
C12	H27	1.089038
C12	C14	1.512434
C13	H30	1.089588
C13	C15	1.512957
C13	H29	1.092408
C14	H31	1.088775
C14	H33	1.089578
C14	H32	1.090766
C15	H34	1.089948
C15	H35	1.088975
C15	H36	1.090422

Total SCF energy

	Value	Units
Total Energy	-2042.17929116	Eh
Nuclear Repulsion	1724.67074239	Eh
Electronic Energy	-3766.85003354	Eh
One Electron Energy	-6244.19190441	Eh
Two Electron Energy	2477.34187086	Eh
Potential Energy	-4079.19389570	Eh
Kinetic Energy	2037.01460454	Eh
Virial Ratio	2.00253542
Dispersion correction	-0.018797711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.30022	-20.16915	1.13107
y	-5.32504	5.41304	0.08799
z	1.71689	-1.21312	0.50377
μ [Debye]			3.15516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17929116	Eh
Final Single Point Energy	-2042.19808887
Nuclear Repulsion	1724.67074239	Eh
Dispersion correction	-0.018797711	Eh

Report data

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