Temephos_CONF534_water

Title:	Temephos_CONF534_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392039
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_CONF534_water
S	-0.314179	-3.165703	-0.892084
S	-4.695867	2.658779	-0.282564
S	4.877961	1.304145	-2.351462
P	-5.336251	1.276028	0.881484
P	5.366299	0.750693	-0.582222
O	-4.225768	0.437232	1.703230
O	5.061255	-0.793372	-0.203197
O	-6.157463	0.089505	0.213200
O	-6.289696	1.732102	2.070098
O	6.905378	0.843929	-0.191190
O	4.659436	1.491532	0.635638
C	-1.424651	-2.037746	-0.101236
C	1.269083	-2.411680	-0.660899
C	-3.299196	-0.371897	1.067531
C	3.794580	-1.327493	-0.365462
C	-1.249239	-0.657250	-0.132198
C	1.677181	-1.920673	0.577004
C	-2.547884	-2.574797	0.520336
C	2.145991	-2.379407	-1.739179
C	-2.177536	0.178431	0.467664
C	2.932614	-1.355874	0.720880
C	-3.498320	-1.741234	1.088753
C	3.419045	-1.847420	-1.591311
C	-7.182375	0.354109	-0.753845
C	-5.968169	2.854320	2.902516
C	7.936313	0.431449	-1.097818
C	4.456160	2.910428	0.633928
H	-0.385635	-0.220512	-0.615642
H	1.013980	-1.961597	1.431047
H	-2.688840	-3.646940	0.567540
H	1.838952	-2.757197	-2.705737
H	-2.024907	1.249022	0.463761
H	3.246284	-0.962916	1.679015
H	-4.371369	-2.160240	1.571435
H	4.102333	-1.828118	-2.429238
H	-7.498253	-0.609432	-1.143134
H	-6.801935	0.966923	-1.570592
H	-8.032692	0.852322	-0.289312
H	-5.137869	2.615893	3.566802
H	-5.716604	3.730596	2.305154
H	-6.852579	3.067175	3.496426
H	7.951210	-0.653341	-1.198410
H	7.803248	0.886500	-2.079181
H	8.877928	0.766553	-0.672201
H	3.815100	3.132787	1.482258
H	5.403184	3.436480	0.749084
H	3.966542	3.236284	-0.283350

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	1.768818
S1	C12	1.769428
S2	P4	1.917577
S3	P5	1.917027
P4	O6	1.616174
P4	O9	1.590555
P4	O8	1.590229
P5	O11	1.591126
P5	O10	1.590712
P5	O7	1.618903
O6	C14	1.384680
O7	C15	1.384226
O8	C24	1.433749
O9	C25	1.433762
O10	C26	1.433507
O11	C27	1.433384
C12	C16	1.391940
C12	C18	1.391556
C13	C19	1.390215
C13	C17	1.392852
C14	C20	1.385937
C14	C22	1.383902
C15	C21	1.387058
C15	C23	1.383494
C16	C20	1.385616
C16	H28	1.081790
C17	C21	1.384128
C17	H29	1.082081
C18	H30	1.082399
C18	C22	1.386093
C19	C23	1.387639
C19	H31	1.082235
C20	H32	1.081423
C21	H33	1.082048
C22	H34	1.082018
C23	H35	1.081377
C24	H37	1.089656
C24	H38	1.089516
C24	H36	1.086157
C25	H40	1.089948
C25	H39	1.089735
C25	H41	1.086378
C26	H42	1.089546
C26	H43	1.089886
C26	H44	1.086316
C27	H47	1.089636
C27	H45	1.086308
C27	H46	1.089425

Solvation input


CPCM Dielectric	-0.03323462Eh
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	-2950.71986592	Eh
Nuclear Repulsion	3287.52775943	Eh
Electronic Energy	-6238.24762535	Eh
One Electron Energy	-10607.02375026	Eh
Two Electron Energy	4368.77612492	Eh
Potential Energy	-5893.28326359	Eh
Kinetic Energy	2942.56339768	Eh
Virial Ratio	2.00277189
Dispersion correction	-0.022832551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34510	1.27196	-0.07314
y	6.23444	-5.92077	0.31368
z	4.44035	-3.04508	1.39527
μ [Debye]			3.63976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.71986592	Eh
Final Single Point Energy	-2950.74269847
CPCM Dielectric	-0.03323462	Eh
Nuclear Repulsion	3287.52775943	Eh
Dispersion correction	-0.022832551	Eh

Report data

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