Temephos_CONF621_water

Title:	Temephos_CONF621_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391994
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_CONF621_water
S	-0.069410	-2.705943	-0.677157
S	-6.660939	-0.895927	0.286892
S	6.824094	-1.125312	-0.891439
P	-5.991218	0.898274	0.271970
P	6.075368	0.463249	-0.131117
O	-4.420843	1.080631	0.614712
O	4.797110	0.294325	0.842104
O	-6.630371	1.929321	1.303474
O	-6.073986	1.709053	-1.096599
O	7.087944	1.212804	0.836048
O	5.496702	1.545069	-1.155775
C	-1.371101	-1.568138	-0.294163
C	1.362390	-1.770032	-0.217355
C	-3.441912	0.171416	0.281783
C	3.667034	-0.399991	0.453688
C	-2.247288	-1.170586	-1.295236
C	1.468873	-0.408216	-0.486509
C	-1.545827	-1.096501	1.004697
C	2.420884	-2.438867	0.387925
C	-3.292494	-0.302879	-1.010852
C	2.619135	0.282076	-0.143958
C	-2.577327	-0.221810	1.293260
C	3.583592	-1.756637	0.713507
C	-7.035028	1.509580	2.613574
C	-7.278804	1.698220	-1.875038
C	6.722650	2.390215	1.577330
C	6.228990	1.903370	-2.334716
H	-2.113885	-1.524007	-2.309042
H	0.655573	0.124973	-0.961089
H	-0.876832	-1.409329	1.795687
H	2.343146	-3.493729	0.617637
H	-3.953705	0.014980	-1.805967
H	2.693795	1.344081	-0.337095
H	-2.715558	0.150239	2.300156
H	4.403847	-2.274548	1.192126
H	-7.817087	0.753277	2.555899
H	-7.424611	2.392138	3.113051
H	-6.191591	1.118626	3.182335
H	-7.535915	0.684524	-2.180888
H	-8.109902	2.133400	-1.320484
H	-7.082495	2.301236	-2.757091
H	6.153059	3.093693	0.970807
H	6.147089	2.120250	2.461354
H	7.651023	2.863201	1.885495
H	7.192452	2.345029	-2.081122
H	6.382989	1.035860	-2.975739
H	5.626797	2.639107	-2.860672

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	1.771270
S1	C12	1.770786
S2	P4	1.915178
S3	P5	1.913689
P4	O6	1.617654
P4	O9	1.592857
P4	O8	1.592349
P5	O10	1.588254
P5	O11	1.598472
P5	O7	1.615437
O6	C14	1.376888
O7	C15	1.382032
O8	C24	1.433978
O9	C25	1.434458
O10	C26	1.438484
O11	C27	1.433362
C12	C16	1.388488
C12	C18	1.392842
C13	C19	1.390724
C13	C17	1.392238
C14	C22	1.387523
C14	C20	1.384986
C15	C23	1.383820
C15	C21	1.385817
C16	H28	1.081899
C16	C20	1.387892
C17	C21	1.384539
C17	H29	1.082115
C18	C22	1.382876
C18	H30	1.082165
C19	C23	1.386842
C19	H31	1.082379
C20	H32	1.081870
C21	H33	1.082003
C22	H34	1.082297
C23	H35	1.081724
C24	H38	1.089826
C24	H37	1.086352
C24	H36	1.089466
C25	H39	1.089601
C25	H41	1.086362
C25	H40	1.089787
C26	H44	1.086535
C26	H42	1.089580
C26	H43	1.088876
C27	H45	1.089785
C27	H46	1.089587
C27	H47	1.086543

Solvation input


CPCM Dielectric	-0.03841364Eh
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	-2950.72116811	Eh
Nuclear Repulsion	3242.22479672	Eh
Electronic Energy	-6192.94596483	Eh
One Electron Energy	-10516.06896777	Eh
Two Electron Energy	4323.12300294	Eh
Potential Energy	-5893.28188830	Eh
Kinetic Energy	2942.56072019	Eh
Virial Ratio	2.00277325
Dispersion correction	-0.023310759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.23608	3.08065	-1.15543
y	14.67692	-11.29926	3.37766
z	0.63089	-0.19507	0.43582
μ [Debye]			9.14112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72116811	Eh
Final Single Point Energy	-2950.74447887
CPCM Dielectric	-0.03841364	Eh
Nuclear Repulsion	3242.22479672	Eh
Dispersion correction	-0.023310759	Eh

Report data

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