Temephos_CONF158_gas

Title:	Temephos_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392703
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_CONF158_gas
S	0.001393	-3.335601	0.228342
S	-4.862988	1.326497	2.609414
S	4.091768	2.368921	-0.374246
P	-5.469294	0.883479	0.851475
P	5.357819	1.059780	-0.942513
O	-4.347538	0.637672	-0.282067
O	5.116398	-0.458296	-0.448212
O	-6.371696	1.970403	0.111290
O	-6.345217	-0.439266	0.691804
O	5.520376	0.827316	-2.512783
O	6.875786	1.272486	-0.497626
C	-1.259630	-2.103294	0.077208
C	1.482874	-2.391324	0.024129
C	-3.336699	-0.283432	-0.121366
C	3.889484	-1.053895	-0.313562
C	-1.133889	-0.834745	0.634544
C	1.723052	-1.657416	-1.133207
C	-2.437628	-2.452450	-0.573888
C	2.460081	-2.447162	1.009714
C	-2.167194	0.079579	0.528148
C	2.916791	-0.979882	-1.302330
C	-3.484527	-1.548810	-0.662170
C	3.664305	-1.782228	0.841483
C	-6.095032	3.360819	0.224504
C	-7.290142	-0.824722	1.683239
C	5.613257	1.939091	-3.396703
C	7.193618	1.759552	0.800790
H	-0.224809	-0.554059	1.149522
H	0.970907	-1.615321	-1.909762
H	-2.536897	-3.432609	-1.021962
H	2.276102	-3.005974	1.917545
H	-2.071261	1.067621	0.956790
H	3.094453	-0.424546	-2.212982
H	-4.400717	-1.816889	-1.170623
H	4.426838	-1.823651	1.607646
H	-5.950408	3.652699	1.265708
H	-6.954980	3.886656	-0.183250
H	-5.207436	3.631411	-0.349371
H	-8.164917	-0.173396	1.663516
H	-7.597421	-1.839937	1.445046
H	-6.849083	-0.802695	2.680106
H	4.798913	2.645720	-3.230152
H	6.566048	2.456405	-3.276735
H	5.549397	1.543077	-4.406963
H	8.254137	1.998586	0.796079
H	6.619630	2.656026	1.039310
H	7.003009	1.001394	1.562017

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	1.768657
S1	C12	1.769633
S2	P4	1.911602
S3	P5	1.907790
P4	O6	1.613591
P4	O8	1.594869
P4	O9	1.594487
P5	O10	1.595685
P5	O11	1.596055
P5	O7	1.614674
O6	C14	1.376972
O7	C15	1.370470
O8	C24	1.422187
O9	C25	1.422815
O10	C26	1.423371
O11	C27	1.422721
C12	C16	1.391277
C12	C18	1.390509
C13	C19	1.389039
C13	C17	1.391306
C14	C20	1.386141
C14	C22	1.384017
C15	C23	1.383945
C15	C21	1.388982
C16	H28	1.081856
C16	C20	1.383845
C17	C21	1.382992
C17	H29	1.081911
C18	H30	1.082283
C18	C22	1.385769
C19	C23	1.385855
C19	H31	1.081793
C20	H32	1.081279
C21	H33	1.081318
C22	H34	1.081571
C23	H35	1.081748
C24	H38	1.091045
C24	H37	1.087326
C24	H36	1.090970
C25	H41	1.090304
C25	H40	1.087114
C25	H39	1.090801
C26	H44	1.086982
C26	H43	1.090787
C26	H42	1.090972
C27	H47	1.091147
C27	H45	1.087134
C27	H46	1.090880

Total SCF energy

	Value	Units
Total Energy	-2950.71139082	Eh
Nuclear Repulsion	3279.21739033	Eh
Electronic Energy	-6229.92878114	Eh
One Electron Energy	-10589.17257426	Eh
Two Electron Energy	4359.24379312	Eh
Potential Energy	-5893.35834618	Eh
Kinetic Energy	2942.64695537	Eh
Virial Ratio	2.00274054
Dispersion correction	-0.022780871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22780	0.53654	0.30874
y	6.54427	-6.07987	0.46440
z	-1.87379	1.30407	-0.56973
μ [Debye]			2.02640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71139082	Eh
Final Single Point Energy	-2950.73417169
Nuclear Repulsion	3279.21739033	Eh
Dispersion correction	-0.022780871	Eh

Report data

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