Temephos_CONF638_water

Title:	Temephos_CONF638_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391984
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_CONF638_water
S	0.113367	-2.979493	0.230793
S	-6.544486	-0.884682	0.668751
S	5.434092	0.945336	2.065381
P	-5.843576	0.701620	-0.143321
P	5.676485	1.195026	0.184606
O	-4.265814	0.985292	0.074486
O	5.134100	-0.011354	-0.758938
O	-6.444902	2.097366	0.327830
O	-5.940481	0.824201	-1.727454
O	4.983252	2.516499	-0.356230
O	7.159783	1.329159	-0.379007
C	-1.180759	-1.775236	0.165925
C	1.570086	-2.012998	-0.046529
C	-3.278838	0.027639	0.086761
C	3.942013	-0.658421	-0.500361
C	-1.271884	-0.768013	1.123537
C	2.772890	-2.521621	0.438365
C	-2.150911	-1.874064	-0.822740
C	1.567645	-0.821002	-0.763867
C	-2.316131	0.137722	1.081389
C	3.961009	-1.848044	0.207892
C	-3.208992	-0.977016	-0.864855
C	2.752891	-0.134890	-0.980110
C	-6.749921	2.346864	1.705618
C	-7.153611	0.490818	-2.415791
C	5.090108	2.935252	-1.728308
C	8.138994	0.315555	-0.116424
H	-0.527280	-0.686515	1.904719
H	2.789868	-3.442063	1.008347
H	-2.084327	-2.648135	-1.575573
H	0.646108	-0.414836	-1.159059
H	-2.389686	0.924240	1.821129
H	4.894761	-2.246153	0.582389
H	-3.943079	-1.059943	-1.655028
H	2.746938	0.790685	-1.541977
H	-7.502942	1.649145	2.070549
H	-7.142652	3.358685	1.755823
H	-5.857040	2.277630	2.326808
H	-6.948048	0.604197	-3.476440
H	-7.447315	-0.539070	-2.213854
H	-7.963226	1.162924	-2.132303
H	6.060992	3.392247	-1.912394
H	4.938504	2.107435	-2.420380
H	4.309946	3.674224	-1.887327
H	9.086890	0.691639	-0.490553
H	8.226288	0.123250	0.953178
H	7.890474	-0.610956	-0.633601

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	1.770042
S1	C12	1.768956
S2	P4	1.914965
S3	P5	1.912698
P4	O8	1.591126
P4	O9	1.591821
P4	O6	1.617789
P5	O11	1.592427
P5	O10	1.587251
P5	O7	1.624749
O6	C14	1.375271
O7	C15	1.380807
O8	C24	1.433034
O9	C25	1.434098
O10	C26	1.438531
O11	C27	1.433596
C12	C16	1.392775
C12	C18	1.388676
C13	C17	1.393039
C13	C19	1.391199
C14	C20	1.388599
C14	C22	1.385562
C15	C21	1.384625
C15	C23	1.385011
C16	H28	1.082276
C16	C20	1.382962
C17	H29	1.082766
C17	C21	1.385081
C18	C22	1.387806
C18	H30	1.081840
C19	C23	1.386477
C19	H31	1.081840
C20	H32	1.082237
C21	H33	1.081957
C22	H34	1.081727
C23	H35	1.082783
C24	H38	1.089911
C24	H37	1.086527
C24	H36	1.089508
C25	H41	1.089756
C25	H39	1.086318
C25	H40	1.089821
C26	H43	1.089600
C26	H42	1.088737
C26	H44	1.086287
C27	H46	1.090252
C27	H45	1.086241
C27	H47	1.089797

Solvation input


CPCM Dielectric	-0.03930460Eh
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	-2950.72243755	Eh
Nuclear Repulsion	3259.64430605	Eh
Electronic Energy	-6210.36674360	Eh
One Electron Energy	-10550.85565906	Eh
Two Electron Energy	4340.48891546	Eh
Potential Energy	-5893.27111674	Eh
Kinetic Energy	2942.54867918	Eh
Virial Ratio	2.00277778
Dispersion correction	-0.023628470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10513	0.05120	-0.05393
y	6.59584	-5.47256	1.12328
z	-8.35062	6.04141	-2.30921
μ [Debye]			6.52856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72243755	Eh
Final Single Point Energy	-2950.74606602
CPCM Dielectric	-0.0393046	Eh
Nuclear Repulsion	3259.64430605	Eh
Dispersion correction	-0.023628470	Eh

Report data

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