Temephos_CONF724_water

Title:	Temephos_CONF724_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391947
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_CONF724_water
S	0.051944	-3.345057	-0.473779
S	-6.718165	1.705882	1.765676
S	3.767218	2.417991	-0.192147
P	-5.419781	0.818277	0.674617
P	5.226407	1.233951	-0.566829
O	-4.235169	0.187998	1.568849
O	5.085052	-0.276924	-0.004438
O	-4.710227	1.705784	-0.447927
O	-5.867517	-0.449986	-0.175868
O	5.563480	0.946042	-2.094795
O	6.656402	1.626630	0.011177
C	-1.192537	-2.239812	0.126220
C	1.531067	-2.387261	-0.320243
C	-3.235701	-0.613668	1.038232
C	3.895913	-0.973096	-0.123210
C	-2.268251	-2.788896	0.816830
C	2.408686	-2.343324	-1.396292
C	-1.153106	-0.868810	-0.109546
C	1.855796	-1.732887	0.865916
C	-3.302159	-1.977994	1.257949
C	3.603085	-1.643508	-1.297378
C	-2.165461	-0.049514	0.361938
C	3.029466	-1.006280	0.959036
C	-4.265325	3.035170	-0.148799
C	-6.962466	-0.355921	-1.097463
C	5.523378	1.990417	-3.075539
C	6.800253	2.136555	1.343058
H	-2.305126	-3.851310	1.020311
H	2.163424	-2.845092	-2.323174
H	-0.328202	-0.424454	-0.650337
H	1.187713	-1.773865	1.716243
H	-4.137937	-2.404901	1.796524
H	4.288631	-1.619544	-2.133867
H	-2.105814	1.019455	0.206502
H	3.279427	-0.485005	1.873588
H	-5.107658	3.677353	0.105368
H	-3.781844	3.410498	-1.045819
H	-3.547372	3.038960	0.671424
H	-7.175401	-1.366192	-1.434639
H	-7.848546	0.054084	-0.612078
H	-6.696997	0.262370	-1.954318
H	6.260472	2.762600	-2.858190
H	5.761375	1.526617	-4.028514
H	4.531539	2.437183	-3.129672
H	7.849265	2.389072	1.466595
H	6.194859	3.030461	1.487025
H	6.522168	1.385499	2.081854

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	1.768828
S1	C12	1.769265
S2	P4	1.914172
S3	P5	1.916134
P4	O6	1.612516
P4	O8	1.597260
P4	O9	1.591315
P5	O10	1.590971
P5	O11	1.591595
P5	O7	1.618335
O6	C14	1.386780
O7	C15	1.383045
O8	C24	1.433416
O9	C25	1.434259
O10	C26	1.433243
O11	C27	1.433396
C12	C16	1.391257
C12	C18	1.391685
C13	C17	1.389254
C13	C19	1.393064
C14	C22	1.386022
C14	C20	1.383502
C15	C23	1.386754
C15	C21	1.383427
C16	H28	1.082353
C16	C20	1.386042
C17	C21	1.387846
C17	H29	1.082144
C18	C22	1.385065
C18	H30	1.081838
C19	C23	1.383521
C19	H31	1.082160
C20	H32	1.082052
C21	H33	1.081786
C22	H34	1.081856
C23	H35	1.081949
C24	H36	1.089277
C24	H37	1.085942
C24	H38	1.090063
C25	H39	1.086129
C25	H41	1.089476
C25	H40	1.090340
C26	H42	1.089410
C26	H43	1.086239
C26	H44	1.089162
C27	H45	1.086026
C27	H46	1.089172
C27	H47	1.089604

Solvation input


CPCM Dielectric	-0.03693530Eh
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	-2950.72169166	Eh
Nuclear Repulsion	3302.38280131	Eh
Electronic Energy	-6253.10449296	Eh
One Electron Energy	-10636.09838819	Eh
Two Electron Energy	4382.99389523	Eh
Potential Energy	-5893.29426564	Eh
Kinetic Energy	2942.57257399	Eh
Virial Ratio	2.00276939
Dispersion correction	-0.023624110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.16073	-3.37067	1.79007
y	7.18249	-6.65736	0.52513
z	-7.51703	5.91709	-1.59993
μ [Debye]			6.24676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72169166	Eh
Final Single Point Energy	-2950.74531577
CPCM Dielectric	-0.0369353	Eh
Nuclear Repulsion	3302.38280131	Eh
Dispersion correction	-0.023624110	Eh

Report data

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