Terbufos_CONF235_gas

Title:	Terbufos_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391795
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_CONF235_gas
S	2.017327	-0.857531	-1.030522
S	0.537479	0.960841	0.990885
S	-1.241801	0.524667	-1.891065
P	-1.301212	0.801031	0.009655
O	-2.135403	-0.283048	0.849949
O	-1.989713	2.146070	0.537898
C	3.364884	-1.495477	0.049316
C	3.515137	-2.951352	-0.388694
C	4.661004	-0.738047	-0.211714
C	2.989611	-1.433897	1.524167
C	1.706707	0.796906	-0.405860
C	-2.243296	-1.656391	0.464839
C	-3.348942	2.433334	0.182138
C	-1.021247	-2.464350	0.838902
C	-3.660966	3.844843	0.614579
H	4.325881	-3.423608	0.169554
H	2.603921	-3.520666	-0.201725
H	3.753220	-3.031427	-1.450416
H	4.950238	-0.796739	-1.260501
H	5.471072	-1.158685	0.389263
H	4.581970	0.316621	0.056278
H	3.759048	-1.930942	2.120409
H	2.912477	-0.409876	1.890001
H	2.037433	-1.926455	1.718094
H	2.626421	1.268535	-0.059508
H	1.331007	1.383725	-1.241992
H	-3.127251	-2.025137	0.985596
H	-2.432833	-1.721191	-0.609540
H	-3.476240	2.319536	-0.898035
H	-4.014236	1.721104	0.676240
H	-1.209886	-3.517889	0.628152
H	-0.147059	-2.160455	0.262940
H	-0.789853	-2.367779	1.899649
H	-3.539716	3.966753	1.690313
H	-3.016849	4.564318	0.110785
H	-4.694526	4.082948	0.363335

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	1.795508
S1	C7	1.840906
S2	C11	1.828897
S2	P4	2.090248
S3	P4	1.921625
P4	O6	1.600689
P4	O5	1.605365
O5	C12	1.430392
O6	C13	1.434081
C7	C8	1.527744
C7	C10	1.523091
C7	C9	1.523734
C8	H16	1.091775
C8	H18	1.091031
C8	H17	1.090592
C9	H20	1.092849
C9	H21	1.091050
C9	H19	1.089521
C10	H22	1.092974
C10	H24	1.089433
C10	H23	1.090139
C11	H26	1.088404
C11	H25	1.090077
C12	H28	1.092892
C12	C14	1.511994
C12	H27	1.090201
C13	H29	1.093585
C13	C15	1.508881
C13	H30	1.092714
C14	H31	1.090846
C14	H33	1.089979
C14	H32	1.090087
C15	H34	1.089388
C15	H36	1.089983
C15	H35	1.089192

Total SCF energy

	Value	Units
Total Energy	-2042.18000297	Eh
Nuclear Repulsion	1709.36448745	Eh
Electronic Energy	-3751.54449042	Eh
One Electron Energy	-6213.79834609	Eh
Two Electron Energy	2462.25385567	Eh
Potential Energy	-4079.19282080	Eh
Kinetic Energy	2037.01281783	Eh
Virial Ratio	2.00253665
Dispersion correction	-0.017683337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.96977	-10.82282	0.14696
y	-10.00633	9.69499	-0.31134
z	6.86285	-6.11023	0.75262
μ [Debye]			2.10365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18000297	Eh
Final Single Point Energy	-2042.19768631
Nuclear Repulsion	1709.36448745	Eh
Dispersion correction	-0.017683337	Eh

Report data

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