Temephos_CONF18_water

Title:	Temephos_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392181
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_CONF18_water
S	0.087947	-3.224233	0.001157
S	-6.311482	-0.947152	1.112842
S	4.361711	2.216539	0.786601
P	-5.700004	0.671112	0.290124
P	5.504590	1.235521	-0.395828
O	-4.103650	0.934938	0.312220
O	5.231923	-0.353169	-0.505477
O	-6.230599	2.040352	0.903589
O	-5.996638	0.875418	-1.260047
O	5.493697	1.633153	-1.937114
O	7.064677	1.243915	-0.075666
C	-1.137458	-1.948013	0.065259
C	1.586262	-2.289605	-0.133365
C	-3.148734	-0.052746	0.209743
C	3.997442	-0.952857	-0.383435
C	-1.086985	-0.948363	1.033328
C	2.677782	-2.666582	0.640378
C	-2.197867	-1.984416	-0.830723
C	1.713638	-1.238003	-1.036653
C	-2.088357	0.003335	1.102943
C	3.887430	-2.000349	0.513920
C	-3.212643	-1.040510	-0.758959
C	2.914692	-0.560088	-1.158069
C	-6.307449	2.227077	2.323120
C	-7.296962	0.613011	-1.804239
C	5.624418	3.005011	-2.336244
C	7.538819	1.055623	1.263928
H	-0.266060	-0.908813	1.737471
H	2.590355	-3.476150	1.353279
H	-2.239719	-2.747384	-1.596841
H	0.876904	-0.940508	-1.655319
H	-2.051888	0.781944	1.853872
H	4.737318	-2.292386	1.116968
H	-4.022077	-1.075374	-1.475920
H	3.003165	0.245559	-1.875409
H	-6.938717	1.467701	2.783682
H	-6.748542	3.206684	2.483915
H	-5.316287	2.200520	2.776032
H	-8.016677	1.356669	-1.463275
H	-7.199998	0.674580	-2.884407
H	-7.643826	-0.383168	-1.530448
H	5.524792	3.023900	-3.417779
H	4.840683	3.617940	-1.891605
H	6.600384	3.401763	-2.058123
H	7.298333	0.056103	1.626139
H	8.618115	1.174741	1.231079
H	7.114693	1.799394	1.938115

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	1.771037
S1	C12	1.770442
S2	P4	1.915607
S3	P5	1.914865
P4	O8	1.591442
P4	O9	1.591466
P4	O6	1.618159
P5	O11	1.592622
P5	O10	1.591789
P5	O7	1.615644
O6	C14	1.377638
O7	C15	1.377847
O8	C24	1.433820
O9	C25	1.433822
O10	C26	1.434708
O11	C27	1.433449
C12	C16	1.392482
C12	C18	1.388732
C13	C17	1.390038
C13	C19	1.392128
C14	C20	1.387570
C14	C22	1.384971
C15	C23	1.388046
C15	C21	1.383686
C16	C20	1.383229
C16	H28	1.082266
C17	C21	1.386761
C17	H29	1.082253
C18	C22	1.387760
C18	H30	1.082039
C19	C23	1.384500
C19	H31	1.082301
C20	H32	1.082338
C21	H33	1.082249
C22	H34	1.081865
C23	H35	1.082345
C24	H38	1.090063
C24	H37	1.086300
C24	H36	1.089619
C25	H39	1.089621
C25	H40	1.086258
C25	H41	1.089793
C26	H42	1.086278
C26	H44	1.089621
C26	H43	1.089783
C27	H47	1.089773
C27	H46	1.086346
C27	H45	1.089986

Solvation input


CPCM Dielectric	-0.03598272Eh
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	-2950.72141803	Eh
Nuclear Repulsion	3265.62682139	Eh
Electronic Energy	-6216.34823942	Eh
One Electron Energy	-10563.24460598	Eh
Two Electron Energy	4346.89636655	Eh
Potential Energy	-5893.28405418	Eh
Kinetic Energy	2942.56263615	Eh
Virial Ratio	2.00277268
Dispersion correction	-0.023015393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96473	-0.41474	0.54999
y	8.78607	-7.35105	1.43503
z	-0.89651	0.47133	-0.42517
μ [Debye]			4.05300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72141803	Eh
Final Single Point Energy	-2950.74443343
CPCM Dielectric	-0.03598272	Eh
Nuclear Repulsion	3265.62682139	Eh
Dispersion correction	-0.023015393	Eh

Report data

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