Temephos_CONF272_gas

Title:	Temephos_CONF272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392675
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF272_gas
S	-0.016805	-3.628280	0.339870
S	-3.298915	2.424943	1.494604
S	4.390360	0.563085	-3.196131
P	-4.814292	1.289311	1.240840
P	4.834337	0.986496	-1.384933
O	-4.645166	0.049924	0.222818
O	4.767576	-0.221688	-0.313101
O	-6.128701	1.967855	0.643561
O	-5.390752	0.537096	2.523782
O	6.310726	1.522496	-1.109864
O	3.942126	2.080003	-0.647226
C	-1.357515	-2.474845	0.307024
C	1.385670	-2.570628	0.138345
C	-3.546793	-0.778825	0.269763
C	3.636617	-0.995208	-0.183693
C	-2.473987	-2.752079	1.088383
C	1.608232	-1.488590	0.985989
C	-1.353505	-1.343977	-0.504210
C	2.304328	-2.859747	-0.862231
C	-3.574796	-1.910449	1.065603
C	2.722677	-0.688196	0.814099
C	-2.438639	-0.486223	-0.508683
C	3.439017	-2.078573	-1.021314
C	-6.044256	2.945335	-0.385513
C	-5.497017	1.208398	3.773878
C	7.433029	0.924927	-1.747918
C	3.359925	3.173707	-1.347079
H	-2.482065	-3.623795	1.729814
H	0.899476	-1.262616	1.771546
H	-0.496705	-1.120714	-1.125591
H	2.125190	-3.690099	-1.532121
H	-4.445509	-2.127955	1.669366
H	2.896472	0.160940	1.461002
H	-2.430391	0.403597	-1.123318
H	4.152129	-2.297370	-1.803734
H	-7.040947	3.362808	-0.504727
H	-5.732204	2.496775	-1.330054
H	-5.346108	3.740185	-0.119731
H	-5.765484	0.456372	4.511430
H	-4.550733	1.672473	4.054240
H	-6.275961	1.971608	3.744551
H	8.294687	1.543208	-1.509387
H	7.607086	-0.085380	-1.374609
H	7.299242	0.888883	-2.829879
H	4.113917	3.918374	-1.604186
H	2.860270	2.840200	-2.256906
H	2.631384	3.620895	-0.675688

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	C13	1.768100
S1	C12	1.768896
S2	P4	1.910608
S3	P5	1.912284
P4	O9	1.595015
P4	O8	1.595254
P4	O6	1.612778
P5	O11	1.592485
P5	O10	1.594579
P5	O7	1.616474
O6	C14	1.376754
O7	C15	1.376280
O8	C24	1.421827
O9	C25	1.422912
O10	C26	1.422591
O11	C27	1.423004
C12	C16	1.390644
C12	C18	1.391754
C13	C17	1.392423
C13	C19	1.388767
C14	C20	1.383733
C14	C22	1.385496
C15	C21	1.387491
C15	C23	1.383595
C16	H28	1.082307
C16	C20	1.385872
C17	C21	1.382810
C17	H29	1.081896
C18	H30	1.081696
C18	C22	1.383213
C19	C23	1.386744
C19	H31	1.081817
C20	H32	1.081656
C21	H33	1.081536
C22	H34	1.081491
C23	H35	1.081010
C24	H38	1.090797
C24	H37	1.091210
C24	H36	1.087147
C25	H39	1.087015
C25	H41	1.090919
C25	H40	1.090606
C26	H42	1.087025
C26	H44	1.090797
C26	H43	1.091043
C27	H47	1.086975
C27	H45	1.090476
C27	H46	1.090260

Total SCF energy

	Value	Units
Total Energy	-2950.71198919	Eh
Nuclear Repulsion	3334.06674734	Eh
Electronic Energy	-6284.77873653	Eh
One Electron Energy	-10698.79303245	Eh
Two Electron Energy	4414.01429592	Eh
Potential Energy	-5893.37225581	Eh
Kinetic Energy	2942.66026662	Eh
Virial Ratio	2.00273621
Dispersion correction	-0.023158410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.02284	1.77459	-0.24825
y	9.72105	-8.85005	0.87100
z	1.38599	-1.02353	0.36246
μ [Debye]			2.47959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71198919	Eh
Final Single Point Energy	-2950.7351476
Nuclear Repulsion	3334.06674734	Eh
Dispersion correction	-0.023158410	Eh

Report data

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