Temephos_CONF162_water

Title:	Temephos_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392189
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_CONF162_water
S	0.039628	-4.003885	0.497039
S	-2.430544	2.280190	0.756997
S	3.439241	0.800301	-2.968499
P	-4.144639	1.441887	0.935978
P	4.044753	1.215085	-1.198202
O	-4.314080	-0.001900	0.223223
O	4.383688	-0.056208	-0.246627
O	-5.403323	2.204308	0.330015
O	-4.647208	1.107894	2.408080
O	5.401716	2.033230	-1.063229
O	3.065423	2.049349	-0.262998
C	-1.291640	-2.832287	0.398549
C	1.396207	-2.871363	0.326010
C	-3.310213	-0.950841	0.290188
C	3.406239	-1.015436	-0.039155
C	-2.220968	-2.750442	1.426732
C	2.310730	-3.032845	-0.706467
C	-1.400272	-1.986915	-0.703158
C	1.527560	-1.802796	1.209227
C	-3.241026	-1.808875	1.373229
C	3.326133	-2.103405	-0.889924
C	-2.400314	-1.032887	-0.752878
C	2.524893	-0.862624	1.021414
C	-5.340831	2.803596	-0.971411
C	-4.356409	1.976228	3.512280
C	6.541916	1.712297	-1.872577
C	2.038635	2.904403	-0.783832
H	-2.143464	-3.402055	2.286948
H	2.218598	-3.863520	-1.393531
H	-0.689484	-2.054016	-1.516628
H	0.833957	-1.683532	2.031504
H	-3.962019	-1.742682	2.177276
H	4.028853	-2.215317	-1.704328
H	-2.477856	-0.363440	-1.599143
H	2.615486	-0.022569	1.696972
H	-5.185080	2.050406	-1.743706
H	-4.545120	3.545660	-1.021426
H	-6.298215	3.289907	-1.133942
H	-4.771306	2.971179	3.353533
H	-4.824477	1.528598	4.384392
H	-3.282246	2.049970	3.675726
H	6.925267	0.720534	-1.634584
H	6.294105	1.762647	-2.932399
H	7.301342	2.454793	-1.645071
H	1.446940	3.225249	0.068628
H	2.469017	3.776037	-1.273701
H	1.399326	2.369896	-1.484264

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	1.775433
S1	C12	1.776124
S2	P4	1.916483
S3	P5	1.916414
P4	O9	1.590978
P4	O8	1.591465
P4	O6	1.619028
P5	O11	1.590500
P5	O10	1.590260
P5	O7	1.623748
O6	C14	1.383012
O7	C15	1.385124
O8	C24	1.434141
O9	C25	1.434512
O10	C26	1.434607
O11	C27	1.434113
C12	C16	1.388348
C12	C18	1.392915
C13	C19	1.392538
C13	C17	1.388682
C14	C20	1.383469
C14	C22	1.386591
C15	C23	1.387418
C15	C21	1.383438
C16	H28	1.081933
C16	C20	1.389219
C17	C21	1.388725
C17	H29	1.081927
C18	C22	1.383013
C18	H30	1.082338
C19	C23	1.383427
C19	H31	1.082335
C20	H32	1.081991
C21	H33	1.081477
C22	H34	1.081821
C23	H35	1.081794
C24	H37	1.089182
C24	H36	1.089951
C24	H38	1.086047
C25	H41	1.089026
C25	H39	1.089618
C25	H40	1.086296
C26	H42	1.089584
C26	H43	1.089572
C26	H44	1.086180
C27	H46	1.088552
C27	H45	1.086155
C27	H47	1.088586

Solvation input


CPCM Dielectric	-0.03328255Eh
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	-2950.71902153	Eh
Nuclear Repulsion	3437.93926734	Eh
Electronic Energy	-6388.65828887	Eh
One Electron Energy	-10907.98771772	Eh
Two Electron Energy	4519.32942885	Eh
Potential Energy	-5893.29094348	Eh
Kinetic Energy	2942.57192196	Eh
Virial Ratio	2.00276870
Dispersion correction	-0.024698961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36440	1.79437	-0.57003
y	10.51961	-9.21041	1.30920
z	1.08530	-0.58049	0.50480
μ [Debye]			3.84961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71902153	Eh
Final Single Point Energy	-2950.74372049
CPCM Dielectric	-0.03328255	Eh
Nuclear Repulsion	3437.93926734	Eh
Dispersion correction	-0.024698961	Eh

Report data

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