Temephos_CONF817_water

Title:	Temephos_CONF817_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391920
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_CONF817_water
S	-0.088614	-3.275046	0.067106
S	-4.374679	1.486094	2.965391
S	4.515492	0.863417	-3.082433
P	-5.359493	1.182701	1.355640
P	5.148461	1.047537	-1.286199
O	-4.488375	0.678421	0.080435
O	4.984713	-0.271596	-0.347905
O	-6.114945	2.412260	0.683826
O	-6.526233	0.122377	1.542428
O	6.693074	1.344170	-1.048646
O	4.435940	2.233879	-0.509421
C	-1.355728	-2.041016	0.102379
C	1.393560	-2.319979	-0.067657
C	-3.464047	-0.238066	0.137550
C	3.781108	-0.942776	-0.266942
C	-1.286642	-0.867974	-0.644856
C	1.644548	-1.234987	0.767966
C	-2.493881	-2.304231	0.856218
C	2.354391	-2.718899	-0.989879
C	-2.328535	0.042068	-0.608406
C	2.831239	-0.531821	0.656970
C	-3.557990	-1.414153	0.864460
C	3.556991	-2.034190	-1.087073
C	-5.446779	3.663030	0.475630
C	-7.335848	-0.351482	0.453555
C	7.706626	0.516231	-1.633495
C	4.842569	2.660717	0.802520
H	-0.418237	-0.647940	-1.251554
H	0.912850	-0.927323	1.503289
H	-2.563122	-3.208683	1.446897
H	2.166215	-3.557509	-1.647430
H	-2.267029	0.961090	-1.176680
H	3.023304	0.313787	1.304852
H	-4.441764	-1.656036	1.439875
H	4.307041	-2.344701	-1.801950
H	-6.199435	4.363149	0.124438
H	-4.664423	3.567715	-0.276958
H	-5.015369	4.034426	1.405095
H	-8.013390	0.427689	0.108229
H	-6.725191	-0.704128	-0.376636
H	-7.915378	-1.183517	0.843671
H	8.657362	1.006961	-1.445364
H	7.714995	-0.472073	-1.174946
H	7.559533	0.418206	-2.709228
H	3.997789	3.194547	1.228608
H	5.092106	1.820939	1.450004
H	5.695288	3.333402	0.730056

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	1.768376
S1	C12	1.769082
S2	P4	1.911336
S3	P5	1.913376
P4	O8	1.591809
P4	O9	1.587595
P4	O6	1.624590
P5	O10	1.590677
P5	O11	1.586971
P5	O7	1.627059
O6	C14	1.375667
O7	C15	1.380472
O8	C24	1.433254
O9	C25	1.437242
O10	C26	1.433464
O11	C27	1.438307
C12	C16	1.392537
C12	C18	1.390305
C13	C17	1.392289
C13	C19	1.390261
C14	C20	1.387196
C14	C22	1.385786
C15	C21	1.387353
C15	C23	1.383484
C16	C20	1.383852
C16	H28	1.081954
C17	C21	1.383835
C17	H29	1.082007
C18	C22	1.387312
C18	H30	1.082465
C19	C23	1.387271
C19	H31	1.082151
C20	H32	1.082275
C21	H33	1.082448
C22	H34	1.081973
C23	H35	1.081684
C24	H38	1.089933
C24	H37	1.089750
C24	H36	1.086275
C25	H41	1.086429
C25	H40	1.089256
C25	H39	1.088770
C26	H44	1.090159
C26	H42	1.086328
C26	H43	1.089533
C27	H47	1.088525
C27	H46	1.089372
C27	H45	1.086360

Solvation input


CPCM Dielectric	-0.04078253Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72202599	Eh
Nuclear Repulsion	3297.01627945	Eh
Electronic Energy	-6247.73830544	Eh
One Electron Energy	-10625.33832570	Eh
Two Electron Energy	4377.60002026	Eh
Potential Energy	-5893.26692234	Eh
Kinetic Energy	2942.54489635	Eh
Virial Ratio	2.00277893
Dispersion correction	-0.024252465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.38684	-0.90703	0.47981
y	5.20179	-4.83978	0.36201
z	-0.47745	0.34418	-0.13327
μ [Debye]			1.56486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72202599	Eh
Final Single Point Energy	-2950.74627846
CPCM Dielectric	-0.04078253	Eh
Nuclear Repulsion	3297.01627945	Eh
Dispersion correction	-0.024252465	Eh

Report data

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