Temephos_CONF600_water

Title:	Temephos_CONF600_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392007
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_CONF600_water
S	-0.103542	-2.677018	-0.096799
S	-7.398195	1.801121	1.485464
S	6.582252	-1.095037	-0.237138
P	-5.993472	0.875818	0.576330
P	5.997589	0.667816	-0.703051
O	-4.669293	0.747006	1.490760
O	4.483708	1.046085	-0.277013
O	-5.381988	1.540859	-0.734291
O	-6.316652	-0.600032	0.060027
O	6.788859	1.898022	-0.075899
O	5.962898	1.059522	-2.245745
C	-1.430916	-1.606310	0.378368
C	1.266563	-1.558700	-0.151585
C	-3.600003	-0.045054	1.091972
C	3.442399	0.143555	-0.259464
C	-2.452814	-2.142128	1.155790
C	1.650296	-0.844032	0.980547
C	-1.505500	-0.280386	-0.038259
C	1.988024	-1.423285	-1.330294
C	-3.547030	-1.364953	1.503465
C	2.733634	0.014034	0.926216
C	-2.585245	0.506293	0.327144
C	3.086168	-0.576673	-1.387608
C	-6.219713	1.832075	-1.861135
C	-7.163744	-1.479298	0.810157
C	7.256328	1.863992	1.278553
C	7.076444	0.772600	-3.102742
H	-2.401070	-3.167053	1.500124
H	1.102375	-0.951898	1.907466
H	-0.724217	0.151512	-0.649486
H	1.692480	-1.967900	-2.217264
H	-4.338879	-1.782591	2.112032
H	3.032045	0.576383	1.801367
H	-2.630177	1.540986	0.014722
H	3.628793	-0.466526	-2.317192
H	-6.559640	0.915619	-2.342150
H	-5.615004	2.401676	-2.561103
H	-7.081812	2.429960	-1.563927
H	-8.172398	-1.074069	0.885251
H	-7.192014	-2.419485	0.266076
H	-6.769788	-1.656617	1.810899
H	6.429473	1.751444	1.979711
H	7.969977	1.053847	1.423427
H	7.749600	2.815178	1.458014
H	7.961481	1.328690	-2.794706
H	7.299303	-0.294085	-3.109852
H	6.785924	1.085507	-4.101702

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	1.769414
S1	C12	1.770345
S2	P4	1.912056
S3	P5	1.914825
P4	O6	1.614381
P4	O8	1.591829
P4	O9	1.596605
P5	O7	1.617539
P5	O11	1.592024
P5	O10	1.591488
O6	C14	1.389162
O7	C15	1.378112
O8	C24	1.434004
O9	C25	1.432958
O10	C26	1.433257
O11	C27	1.434138
C12	C18	1.391839
C12	C16	1.391316
C13	C17	1.392740
C13	C19	1.388596
C14	C22	1.385164
C14	C20	1.383570
C15	C21	1.387429
C15	C23	1.385041
C16	C20	1.386430
C16	H28	1.082458
C17	C21	1.383058
C17	H29	1.082142
C18	H30	1.081914
C18	C22	1.385003
C19	C23	1.387789
C19	H31	1.081974
C20	H32	1.082497
C21	H33	1.082208
C22	H34	1.081765
C23	H35	1.081989
C24	H37	1.086312
C24	H38	1.090419
C24	H36	1.089411
C25	H39	1.089602
C25	H40	1.086635
C25	H41	1.090013
C26	H44	1.086406
C26	H43	1.089320
C26	H42	1.089944
C27	H47	1.086386
C27	H45	1.089685
C27	H46	1.089740

Solvation input


CPCM Dielectric	-0.03850850Eh
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	-2950.72155233	Eh
Nuclear Repulsion	3246.67666341	Eh
Electronic Energy	-6197.39821574	Eh
One Electron Energy	-10524.67649096	Eh
Two Electron Energy	4327.27827522	Eh
Potential Energy	-5893.29437217	Eh
Kinetic Energy	2942.57281984	Eh
Virial Ratio	2.00276925
Dispersion correction	-0.023572567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.55417	-1.66722	0.88696
y	0.75959	-0.83430	-0.07472
z	-6.10805	4.83130	-1.27675
μ [Debye]			3.95604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72155233	Eh
Final Single Point Energy	-2950.7451249
CPCM Dielectric	-0.0385085	Eh
Nuclear Repulsion	3246.67666341	Eh
Dispersion correction	-0.023572567	Eh

Report data

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