Temephos_CONF606_water

Title:	Temephos_CONF606_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392003
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_CONF606_water
S	0.039500	-3.730644	0.264996
S	-4.573963	1.560395	2.212153
S	5.456553	1.066012	1.445535
P	-4.822334	1.434965	0.317386
P	4.928369	0.986597	-0.396830
O	-4.497027	0.011973	-0.370061
O	4.811459	-0.493627	-1.048392
O	-3.962424	2.403857	-0.607460
O	-6.295627	1.664549	-0.240147
O	3.541946	1.690459	-0.758563
O	5.927440	1.571120	-1.484605
C	-1.270831	-2.550013	0.104717
C	1.462258	-2.761493	-0.144497
C	-3.405810	-0.794465	-0.151887
C	3.704540	-1.267285	-0.741321
C	-1.105881	-1.197315	0.382613
C	2.519918	-2.705557	0.753973
C	-2.522725	-3.018927	-0.282746
C	1.547773	-2.089127	-1.362165
C	-2.164078	-0.313299	0.238825
C	3.654954	-1.964951	0.452817
C	-3.591984	-2.146845	-0.394418
C	2.661383	-1.322939	-1.654735
C	-3.713095	3.762804	-0.223115
C	-7.440225	1.145732	0.449637
C	2.474195	1.863416	0.183405
C	6.640065	2.790791	-1.235489
H	-0.145960	-0.809776	0.699013
H	2.461116	-3.226885	1.700450
H	-2.672134	-4.067155	-0.508732
H	0.736011	-2.142515	-2.076046
H	-1.994171	0.737711	0.430406
H	4.480020	-1.923407	1.151205
H	-4.563733	-2.514202	-0.698214
H	2.724133	-0.782424	-2.590282
H	-3.108437	4.199919	-1.013016
H	-3.165536	3.807306	0.717764
H	-4.642794	4.324548	-0.131691
H	-7.528602	1.583972	1.443084
H	-8.308103	1.421356	-0.143234
H	-7.394681	0.059863	0.532460
H	2.838235	2.290706	1.116871
H	1.767891	2.551616	-0.275522
H	1.971847	0.916580	0.388001
H	7.307313	2.683487	-0.380910
H	7.226749	2.990689	-2.128083
H	5.956415	3.621965	-1.063190

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	1.769514
S1	C12	1.771030
S2	P4	1.915088
S3	P5	1.918227
P4	O8	1.591709
P4	O9	1.591900
P4	O6	1.613479
P5	O10	1.596384
P5	O11	1.588416
P5	O7	1.621501
O6	C14	1.374299
O7	C15	1.384958
O8	C24	1.434093
O9	C25	1.433554
O10	C26	1.434333
O11	C27	1.434396
C12	C16	1.390765
C12	C18	1.391850
C13	C17	1.388892
C13	C19	1.393594
C14	C20	1.387831
C14	C22	1.386511
C15	C21	1.383894
C15	C23	1.387660
C16	H28	1.082471
C16	C20	1.386341
C17	C21	1.388344
C17	H29	1.082155
C18	C22	1.384309
C18	H30	1.082670
C19	C23	1.383029
C19	H31	1.082328
C20	H32	1.081755
C21	H33	1.081760
C22	H34	1.082377
C23	H35	1.082286
C24	H38	1.090071
C24	H36	1.086565
C24	H37	1.089520
C25	H39	1.089404
C25	H40	1.086590
C25	H41	1.089975
C26	H44	1.091197
C26	H42	1.089248
C26	H43	1.087703
C27	H47	1.089915
C27	H46	1.086684
C27	H45	1.089513

Solvation input


CPCM Dielectric	-0.03596896Eh
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	-2950.71813431	Eh
Nuclear Repulsion	3352.85346109	Eh
Electronic Energy	-6303.57159539	Eh
One Electron Energy	-10736.36016950	Eh
Two Electron Energy	4432.78857411	Eh
Potential Energy	-5893.26603988	Eh
Kinetic Energy	2942.54790557	Eh
Virial Ratio	2.00277658
Dispersion correction	-0.024550752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.26558	4.93168	-1.33391
y	12.20958	-10.47841	1.73116
z	-2.93771	1.70535	-1.23236
μ [Debye]			6.37730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71813431	Eh
Final Single Point Energy	-2950.74268506
CPCM Dielectric	-0.03596896	Eh
Nuclear Repulsion	3352.85346109	Eh
Dispersion correction	-0.024550752	Eh

Report data

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