Temephos_CONF60_water

Title:	Temephos_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392008
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_CONF60_water
S	0.079816	-2.579519	0.763492
S	-5.380227	1.402981	2.012759
S	6.601290	-0.766975	0.315050
P	-6.092078	0.654176	0.399110
P	6.025707	0.666491	-0.817404
O	-5.015374	0.075005	-0.658438
O	4.469771	1.092536	-0.690242
O	-6.943666	1.616571	-0.541919
O	-7.062395	-0.601065	0.530676
O	6.735663	2.077728	-0.631374
O	6.132829	0.461085	-2.391651
C	-1.403384	-1.714491	0.340584
C	1.356880	-1.450442	0.296503
C	-3.829605	-0.526515	-0.286495
C	3.455864	0.216299	-0.376586
C	-1.453421	-0.668381	-0.574402
C	1.595341	-0.296089	1.037728
C	-2.581372	-2.161158	0.934264
C	2.173541	-1.757829	-0.784807
C	-2.664756	-0.063647	-0.873979
C	2.643870	0.541963	0.699859
C	-3.796632	-1.578650	0.615749
C	3.231016	-0.927234	-1.125286
C	-6.539954	2.976738	-0.752003
C	-8.094537	-0.624209	1.525562
C	7.021481	2.593759	0.675520
C	7.360512	0.014293	-2.985256
H	-0.554285	-0.307488	-1.055841
H	0.969092	-0.051729	1.885637
H	-2.561755	-2.970266	1.653959
H	1.988065	-2.647134	-1.372090
H	-2.700367	0.758840	-1.576816
H	2.837470	1.437801	1.275460
H	-4.700838	-1.957280	1.073821
H	3.852341	-1.170935	-1.977236
H	-5.530472	3.033635	-1.159975
H	-6.589635	3.543771	0.177126
H	-7.238611	3.398617	-1.469303
H	-8.615987	-1.570049	1.407725
H	-7.670472	-0.568607	2.527924
H	-8.801153	0.193428	1.382626
H	6.116692	2.671905	1.278432
H	7.749370	1.966770	1.189008
H	7.438997	3.586387	0.530906
H	8.152686	0.749476	-2.845741
H	7.671716	-0.942263	-2.565905
H	7.165667	-0.104860	-4.047275

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	1.767424
S1	C12	1.768334
S2	P4	1.916065
S3	P5	1.915352
P4	O6	1.616520
P4	O8	1.592778
P4	O9	1.591997
P5	O11	1.591201
P5	O7	1.618215
P5	O10	1.590671
O6	C14	1.380658
O7	C15	1.376292
O8	C24	1.434285
O9	C25	1.433754
O10	C26	1.433859
O11	C27	1.434990
C12	C18	1.392704
C12	C16	1.390701
C13	C17	1.392411
C13	C19	1.389479
C14	C22	1.386405
C14	C20	1.384290
C15	C21	1.387128
C15	C23	1.385199
C16	H28	1.081884
C16	C20	1.386644
C17	H29	1.082058
C17	C21	1.384160
C18	H30	1.083052
C18	C22	1.384783
C19	C23	1.387108
C19	H31	1.081742
C20	H32	1.082466
C21	H33	1.082277
C22	H34	1.082025
C23	H35	1.082245
C24	H36	1.090290
C24	H38	1.086565
C24	H37	1.089622
C25	H40	1.089795
C25	H39	1.086466
C25	H41	1.090077
C26	H44	1.086528
C26	H42	1.090070
C26	H43	1.089315
C27	H47	1.086299
C27	H46	1.089818
C27	H45	1.089724

Solvation input


CPCM Dielectric	-0.03679523Eh
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	-2950.72165977	Eh
Nuclear Repulsion	3235.01760405	Eh
Electronic Energy	-6185.73926382	Eh
One Electron Energy	-10501.90187297	Eh
Two Electron Energy	4316.16260916	Eh
Potential Energy	-5893.28425766	Eh
Kinetic Energy	2942.56259789	Eh
Virial Ratio	2.00277277
Dispersion correction	-0.023018926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72037	0.72292	0.00255
y	7.50583	-6.04967	1.45617
z	-2.97431	1.94199	-1.03233
μ [Debye]			4.53704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72165977	Eh
Final Single Point Energy	-2950.74467869
CPCM Dielectric	-0.03679523	Eh
Nuclear Repulsion	3235.01760405	Eh
Dispersion correction	-0.023018926	Eh

Report data

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