Terbufos_CONF262_gas

Title:	Terbufos_CONF262_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391772
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_CONF262_gas
S	2.119206	0.051520	-1.015774
S	0.066480	-1.648183	0.584174
S	-1.681781	0.051509	-1.805982
P	-1.280474	-0.141939	0.066901
O	-2.439227	-0.646061	1.046637
O	-0.794370	1.205225	0.789681
C	3.427694	0.044835	0.280010
C	4.288790	1.250970	-0.093627
C	2.844052	0.238598	1.674514
C	4.261330	-1.227601	0.210615
C	1.222076	-1.492021	-0.818011
C	-3.728754	-0.017331	1.027420
C	-0.450178	2.408290	0.094546
C	-4.721940	-0.852472	0.253350
C	-1.642507	3.330326	-0.014433
H	5.095770	1.365049	0.632735
H	4.737638	1.136974	-1.080788
H	3.708301	2.174927	-0.088824
H	2.225059	-0.601868	1.981675
H	2.225847	1.134509	1.725219
H	3.654116	0.342288	2.401176
H	3.688733	-2.110841	0.496402
H	4.665112	-1.388007	-0.789114
H	5.100076	-1.158403	0.907182
H	0.653064	-1.614389	-1.740161
H	1.895665	-2.344128	-0.730779
H	-4.026077	0.084933	2.071346
H	-3.667624	0.990578	0.606871
H	0.348197	2.863734	0.681207
H	-0.046594	2.176252	-0.891670
H	-4.789440	-1.861574	0.658466
H	-5.711176	-0.397596	0.315771
H	-4.442674	-0.917562	-0.797091
H	-1.336910	4.276848	-0.461590
H	-2.412393	2.896953	-0.653086
H	-2.073432	3.545831	0.963475

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	1.841532
S1	C11	1.796238
S2	P4	2.085816
S2	C11	1.823708
S3	P4	1.925139
P4	O5	1.598978
P4	O6	1.604232
O5	C12	1.434765
O6	C13	1.431449
C7	C8	1.528350
C7	C9	1.524081
C7	C10	1.522780
C8	H16	1.091711
C8	H17	1.090388
C8	H18	1.091186
C9	H21	1.093157
C9	H20	1.089681
C9	H19	1.088064
C10	H22	1.090713
C10	H24	1.092469
C10	H23	1.090059
C11	H26	1.089687
C11	H25	1.090463
C12	H27	1.090248
C12	C14	1.510981
C12	H28	1.093837
C13	H29	1.090414
C13	H30	1.090570
C13	C15	1.511183
C14	H32	1.090595
C14	H33	1.088877
C14	H31	1.089478
C15	H34	1.090524
C15	H35	1.090144
C15	H36	1.090157

Total SCF energy

	Value	Units
Total Energy	-2042.17909408	Eh
Nuclear Repulsion	1733.82003253	Eh
Electronic Energy	-3775.99912662	Eh
One Electron Energy	-6262.64751698	Eh
Two Electron Energy	2486.64839037	Eh
Potential Energy	-4079.19402753	Eh
Kinetic Energy	2037.01493344	Eh
Virial Ratio	2.00253516
Dispersion correction	-0.018569612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.96055	-9.55693	0.40361
y	9.47344	-9.00636	0.46708
z	6.02747	-5.29604	0.73143
μ [Debye]			2.43278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17909408	Eh
Final Single Point Energy	-2042.1976637
Nuclear Repulsion	1733.82003253	Eh
Dispersion correction	-0.018569612	Eh

Report data

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