Terbufos_CONF268_gas

Title:	Terbufos_CONF268_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391769
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_CONF268_gas
S	2.994045	-0.222966	1.113099
S	-0.000135	-0.140346	1.316418
S	-0.829556	0.615082	-1.910156
P	-1.386189	0.553149	-0.062793
O	-2.647283	-0.383697	0.261980
O	-1.834394	1.950140	0.575165
C	3.254889	-1.238863	-0.402221
C	2.041998	-2.101702	-0.722093
C	3.606072	-0.345059	-1.585305
C	4.448542	-2.118748	-0.035645
C	1.514799	0.724202	0.748456
C	-2.984941	-1.526078	-0.533940
C	-2.758041	2.810813	-0.102371
C	-2.058816	-2.699336	-0.303676
C	-2.791207	4.129363	0.632386
H	1.744537	-2.708545	0.132377
H	1.185044	-1.503021	-1.031772
H	2.284083	-2.772078	-1.550628
H	2.775044	0.301339	-1.870859
H	3.842533	-0.958852	-2.457751
H	4.469526	0.282891	-1.367390
H	4.714505	-2.748514	-0.886579
H	5.325781	-1.523634	0.222889
H	4.219979	-2.772790	0.806364
H	1.592291	1.669018	1.282371
H	1.427488	0.938623	-0.317554
H	-4.004831	-1.775603	-0.242216
H	-2.993092	-1.245460	-1.589692
H	-2.440456	2.947108	-1.139546
H	-3.747613	2.346007	-0.111070
H	-1.050795	-2.493783	-0.662075
H	-2.001879	-2.965034	0.751425
H	-2.433905	-3.565247	-0.850270
H	-3.500759	4.800300	0.148596
H	-3.103241	3.999818	1.668186
H	-1.813619	4.610130	0.624484

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	1.842900
S1	C11	1.793951
S2	C11	1.834407
S2	P4	2.074682
S3	P4	1.930395
P4	O5	1.604218
P4	O6	1.599832
O5	C12	1.432667
O6	C13	1.432807
C7	C9	1.523779
C7	C10	1.527542
C7	C8	1.522470
C8	H18	1.092922
C8	H17	1.090271
C8	H16	1.089431
C9	H20	1.092620
C9	H19	1.090862
C9	H21	1.089661
C10	H24	1.090409
C10	H23	1.091123
C10	H22	1.091527
C11	H26	1.090861
C11	H25	1.088002
C12	C14	1.512370
C12	H28	1.092440
C12	H27	1.089744
C13	H29	1.093238
C13	H30	1.093331
C13	C15	1.509815
C14	H32	1.089530
C14	H33	1.090531
C14	H31	1.089407
C15	H36	1.089439
C15	H35	1.089508
C15	H34	1.089804

Total SCF energy

	Value	Units
Total Energy	-2042.18274574	Eh
Nuclear Repulsion	1699.39743608	Eh
Electronic Energy	-3741.58018181	Eh
One Electron Energy	-6193.60929624	Eh
Two Electron Energy	2452.02911443	Eh
Potential Energy	-4079.18625540	Eh
Kinetic Energy	2037.00350966	Eh
Virial Ratio	2.00254258
Dispersion correction	-0.017890012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37849	-6.93855	-0.56006
y	-6.38230	6.27401	-0.10829
z	-7.33965	7.04924	-0.29041
μ [Debye]			1.62701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18274574	Eh
Final Single Point Energy	-2042.20063575
Nuclear Repulsion	1699.39743608	Eh
Dispersion correction	-0.017890012	Eh

Report data

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