Temephos_CONF235_water

Title:	Temephos_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392150
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_CONF235_water
S	-0.304529	-2.508942	-1.274712
S	-5.553717	2.136203	-0.425485
S	5.463775	1.716985	-1.855932
P	-5.895797	0.879144	0.980920
P	6.036898	0.510246	-0.483803
O	-4.601078	0.245034	1.712230
O	4.888463	-0.223485	0.380989
O	-6.699965	-0.440679	0.599509
O	-6.697612	1.403529	2.251682
O	6.898527	-0.753655	-0.923902
O	6.921482	1.118756	0.691240
C	-1.541735	-1.641297	-0.359111
C	1.209916	-1.752959	-0.767260
C	-3.597556	-0.375484	0.989201
C	3.687876	-0.721055	-0.064114
C	-1.541385	-0.254480	-0.228210
C	1.444872	-1.324900	0.536895
C	-2.582840	-2.384154	0.186862
C	2.230085	-1.666031	-1.706940
C	-2.561146	0.379783	0.460644
C	2.672481	-0.788713	0.880218
C	-3.625697	-1.750930	0.846607
C	3.478604	-1.170972	-1.357723
C	-7.772167	-0.404246	-0.353250
C	-6.454472	2.706287	2.799767
C	7.971691	-0.618839	-1.867601
C	6.617877	2.398918	1.261642
H	-0.744343	0.339585	-0.655692
H	0.673517	-1.394745	1.292434
H	-2.587145	-3.463177	0.103594
H	2.063644	-1.987856	-2.726990
H	-2.550367	1.454672	0.579910
H	2.849267	-0.441821	1.890183
H	-4.433093	-2.332885	1.270837
H	4.257781	-1.143285	-2.107086
H	-7.425097	-0.032066	-1.316387
H	-8.592942	0.217092	0.004245
H	-8.119181	-1.427558	-0.464871
H	-6.614246	3.481595	2.050813
H	-7.165661	2.837705	3.610603
H	-5.441498	2.783800	3.194331
H	8.779609	-0.014243	-1.456214
H	8.338136	-1.622612	-2.063419
H	7.619906	-0.174497	-2.798266
H	5.647597	2.386747	1.757928
H	7.393249	2.601745	1.995210
H	6.628733	3.178663	0.500601

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	1.767077
S1	C12	1.766865
S2	P4	1.917079
S3	P5	1.915053
P4	O6	1.616542
P4	O9	1.591453
P4	O8	1.591884
P5	O7	1.614041
P5	O11	1.591697
P5	O10	1.591709
O6	C14	1.383788
O7	C15	1.373718
O8	C24	1.434815
O9	C25	1.434117
O10	C26	1.435418
O11	C27	1.433998
C12	C16	1.392981
C12	C18	1.390620
C13	C17	1.392573
C13	C19	1.389712
C14	C22	1.383104
C14	C20	1.387064
C15	C21	1.388297
C15	C23	1.385512
C16	C20	1.384457
C16	H28	1.082095
C17	C21	1.382892
C17	H29	1.081992
C18	H30	1.082240
C18	C22	1.387006
C19	C23	1.387745
C19	H31	1.082486
C20	H32	1.081539
C21	H33	1.082412
C22	H34	1.081911
C23	H35	1.081401
C24	H37	1.089741
C24	H36	1.089316
C24	H38	1.086299
C25	H39	1.089753
C25	H41	1.089865
C25	H40	1.086515
C26	H42	1.089728
C26	H44	1.089647
C26	H43	1.086364
C27	H47	1.089635
C27	H46	1.086491
C27	H45	1.089904

Solvation input


CPCM Dielectric	-0.03448134Eh
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	-2950.72008977	Eh
Nuclear Repulsion	3234.58639792	Eh
Electronic Energy	-6185.30648768	Eh
One Electron Energy	-10501.00534005	Eh
Two Electron Energy	4315.69885237	Eh
Potential Energy	-5893.28207390	Eh
Kinetic Energy	2942.56198413	Eh
Virial Ratio	2.00277245
Dispersion correction	-0.022560441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46363	-0.29477	0.16886
y	3.64467	-3.57556	0.06911
z	4.22665	-2.87661	1.35004
μ [Debye]			3.46273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72008977	Eh
Final Single Point Energy	-2950.74265021
CPCM Dielectric	-0.03448134	Eh
Nuclear Repulsion	3234.58639792	Eh
Dispersion correction	-0.022560441	Eh

Report data

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