Temephos_CONF679_water

Title:	Temephos_CONF679_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391968
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_CONF679_water
S	-0.199263	-3.339355	-0.865210
S	-5.608785	1.019427	-1.459833
S	5.329233	1.065109	-2.173305
P	-5.340490	1.260983	0.416944
P	5.260432	0.892799	-0.265244
O	-4.595135	0.037648	1.188462
O	4.890734	-0.568236	0.322838
O	-6.622196	1.413416	1.346605
O	-4.502195	2.565515	0.766228
O	6.604837	1.183872	0.534186
O	4.206103	1.798209	0.508927
C	-1.467659	-2.274901	-0.243928
C	1.285563	-2.450415	-0.498053
C	-3.555182	-0.697519	0.670031
C	3.685388	-1.181037	0.026119
C	-1.459025	-0.901360	-0.469250
C	1.464481	-1.762655	0.699421
C	-2.534236	-2.851140	0.436435
C	2.324181	-2.508893	-1.421010
C	-2.488391	-0.106764	0.004950
C	2.656692	-1.107518	0.952992
C	-3.589142	-2.066170	0.876179
C	3.534465	-1.884479	-1.155561
C	-7.759744	0.555707	1.184991
C	-4.068667	2.879276	2.101104
C	7.876348	0.748300	0.034801
C	3.952789	3.149101	0.099419
H	-0.642056	-0.436113	-1.004738
H	0.673190	-1.722829	1.436254
H	-2.550337	-3.915988	0.628928
H	2.196153	-3.035346	-2.358094
H	-2.443439	0.963041	-0.150718
H	2.792990	-0.566155	1.879928
H	-4.422963	-2.517163	1.398194
H	4.344668	-1.941381	-1.869662
H	-8.210460	0.692346	0.202661
H	-8.473747	0.842216	1.951974
H	-7.490291	-0.491675	1.320236
H	-3.507218	3.806427	2.028928
H	-4.917883	3.027661	2.766585
H	-3.419320	2.100481	2.499346
H	8.080576	1.180709	-0.944058
H	8.621882	1.095337	0.744615
H	7.922389	-0.338551	-0.030295
H	3.535000	3.178018	-0.906038
H	3.229600	3.553155	0.802161
H	4.860636	3.750535	0.134708

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	1.769103
S1	C12	1.768582
S2	P4	1.911184
S3	P5	1.917061
P4	O8	1.590684
P4	O9	1.589510
P4	O6	1.627066
P5	O10	1.590986
P5	O11	1.590823
P5	O7	1.617758
O6	C14	1.375043
O7	C15	1.384350
O8	C24	1.433806
O9	C25	1.438154
O10	C26	1.433823
O11	C27	1.434146
C12	C16	1.391927
C12	C18	1.390155
C13	C19	1.390682
C13	C17	1.392469
C14	C22	1.384506
C14	C20	1.389017
C15	C21	1.386620
C15	C23	1.383465
C16	H28	1.081961
C16	C20	1.384140
C17	C21	1.383788
C17	H29	1.081966
C18	H30	1.082226
C18	C22	1.386499
C19	C23	1.387495
C19	H31	1.082437
C20	H32	1.082006
C21	H33	1.082063
C22	H34	1.082198
C23	H35	1.081484
C24	H36	1.089398
C24	H37	1.086347
C24	H38	1.089911
C25	H39	1.086298
C25	H41	1.089390
C25	H40	1.089060
C26	H44	1.089772
C26	H42	1.089427
C26	H43	1.086320
C27	H47	1.089566
C27	H46	1.086328
C27	H45	1.089187

Solvation input


CPCM Dielectric	-0.03764884Eh
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	-2950.72073869	Eh
Nuclear Repulsion	3297.08528562	Eh
Electronic Energy	-6247.80602431	Eh
One Electron Energy	-10625.48205243	Eh
Two Electron Energy	4377.67602812	Eh
Potential Energy	-5893.27197874	Eh
Kinetic Energy	2942.55124005	Eh
Virial Ratio	2.00277633
Dispersion correction	-0.023444151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96837	-0.74160	0.22677
y	7.26191	-6.54501	0.71690
z	10.47542	-7.53551	2.93990
μ [Debye]			7.71318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72073869	Eh
Final Single Point Energy	-2950.74418284
CPCM Dielectric	-0.03764884	Eh
Nuclear Repulsion	3297.08528562	Eh
Dispersion correction	-0.023444151	Eh

Report data

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