Temephos_CONF542_water

Title:	Temephos_CONF542_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392036
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_CONF542_water
S	-0.021327	-3.411750	-0.010019
S	-3.790757	2.446434	0.886826
S	6.406776	-0.986270	-0.075235
P	-5.226197	1.272718	0.422217
P	5.535030	0.714745	-0.207179
O	-5.002830	-0.306652	0.689539
O	4.093174	0.736413	-0.938922
O	-5.657918	1.219380	-1.116914
O	-6.549083	1.549368	1.257252
O	5.176543	1.456771	1.155098
O	6.286880	1.858973	-1.020521
C	-1.489789	-2.442073	0.189956
C	1.185713	-2.143844	-0.282747
C	-3.819848	-0.981273	0.497297
C	3.143815	-0.240203	-0.699971
C	-1.919809	-1.588389	-0.821520
C	1.234510	-1.005770	0.517940
C	-2.242083	-2.566332	1.350943
C	2.125803	-2.319849	-1.292000
C	-3.078809	-0.848462	-0.669796
C	2.209652	-0.046559	0.306006
C	-3.411688	-1.836565	1.506067
C	3.117391	-1.371157	-1.496231
C	-6.009189	2.425046	-1.808551
C	-7.739788	0.757587	1.090843
C	6.138216	1.529675	2.216767
C	6.939906	1.565135	-2.263026
H	-1.349419	-1.494250	-1.736310
H	0.511120	-0.858384	1.309278
H	-1.913521	-3.219276	2.148594
H	2.087402	-3.193329	-1.929629
H	-3.404531	-0.201673	-1.473184
H	2.238806	0.845056	0.918445
H	-3.996617	-1.927723	2.411869
H	3.845134	-1.503846	-2.285526
H	-6.848858	2.927278	-1.327960
H	-6.298638	2.133213	-2.814156
H	-5.159779	3.105776	-1.861012
H	-7.943390	0.539822	0.042945
H	-7.654701	-0.174466	1.647084
H	-8.560644	1.343819	1.494461
H	5.670958	2.093908	3.018675
H	6.395369	0.534094	2.576925
H	7.042231	2.046053	1.894841
H	7.760897	0.864404	-2.115454
H	6.239650	1.157235	-2.992041
H	7.333070	2.506664	-2.635872

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	1.771697
S1	C12	1.771057
S2	P4	1.911533
S3	P5	1.915934
P4	O9	1.588662
P4	O8	1.599422
P4	O6	1.617332
P5	O7	1.617055
P5	O10	1.592141
P5	O11	1.592502
O6	C14	1.375324
O7	C15	1.382808
O8	C24	1.433661
O9	C25	1.439579
O10	C26	1.434319
O11	C27	1.434086
C12	C16	1.391681
C12	C18	1.388984
C13	C17	1.392370
C13	C19	1.390445
C14	C22	1.384101
C14	C20	1.388843
C15	C23	1.383396
C15	C21	1.386416
C16	H28	1.082150
C16	C20	1.383399
C17	C21	1.384162
C17	H29	1.082235
C18	C22	1.387299
C18	H30	1.081913
C19	C23	1.387434
C19	H31	1.082133
C20	H32	1.081602
C21	H33	1.082085
C22	H34	1.082095
C23	H35	1.081759
C24	H38	1.089790
C24	H36	1.090068
C24	H37	1.086365
C25	H40	1.088745
C25	H39	1.089480
C25	H41	1.086453
C26	H42	1.086161
C26	H44	1.089737
C26	H43	1.089506
C27	H47	1.086310
C27	H45	1.089416
C27	H46	1.090048

Solvation input


CPCM Dielectric	-0.03855969Eh
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	-2950.72134085	Eh
Nuclear Repulsion	3285.20407291	Eh
Electronic Energy	-6235.92541376	Eh
One Electron Energy	-10602.56928012	Eh
Two Electron Energy	4366.64386636	Eh
Potential Energy	-5893.28253543	Eh
Kinetic Energy	2942.56119458	Eh
Virial Ratio	2.00277314
Dispersion correction	-0.023539701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.81880	3.05972	-1.75909
y	6.26179	-5.53093	0.73086
z	-4.02553	2.91907	-1.10645
μ [Debye]			5.59934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72134085	Eh
Final Single Point Energy	-2950.74488055
CPCM Dielectric	-0.03855969	Eh
Nuclear Repulsion	3285.20407291	Eh
Dispersion correction	-0.023539701	Eh

Report data

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