Temephos_CONF13_water

Title:	Temephos_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392220
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_CONF13_water
S	0.055423	-3.595085	0.295394
S	-3.849937	1.676408	2.562463
S	3.487110	1.688558	-2.340023
P	-5.057165	1.090120	1.197104
P	4.954035	1.131825	-1.241817
O	-4.409463	0.272011	-0.037640
O	4.924139	-0.407256	-0.745433
O	-5.869612	2.207144	0.407531
O	-6.217577	0.087530	1.625131
O	6.417724	1.207689	-1.864041
O	5.165586	1.876174	0.147669
C	-1.247416	-2.399551	0.209426
C	1.482936	-2.596730	-0.017702
C	-3.368880	-0.623370	0.089476
C	3.761191	-1.106706	-0.501044
C	-2.301207	-2.504661	1.109070
C	1.754293	-1.466206	0.748872
C	-1.271124	-1.402931	-0.762492
C	2.368264	-2.981255	-1.016360
C	-3.373305	-1.627074	1.043869
C	2.886978	-0.710835	0.501704
C	-2.320026	-0.502072	-0.809124
C	3.513816	-2.236927	-1.258940
C	-5.254539	3.446383	0.031401
C	-6.996622	0.340335	2.802790
C	6.672584	0.726683	-3.190103
C	5.046883	3.300079	0.258960
H	-2.295212	-3.270036	1.874364
H	1.079315	-1.166078	1.539710
H	-0.465522	-1.312459	-1.479229
H	2.161398	-3.852419	-1.623813
H	-4.193214	-1.741489	1.740130
H	3.094381	0.162369	1.106500
H	-2.331233	0.283842	-1.553239
H	4.201990	-2.531251	-2.040436
H	-4.437282	3.282265	-0.670391
H	-4.882670	3.979375	0.905730
H	-6.026084	4.040496	-0.450121
H	-7.530761	1.287368	2.726883
H	-7.716671	-0.469648	2.876923
H	-6.367134	0.346819	3.691914
H	7.734081	0.868703	-3.372383
H	6.433995	-0.333483	-3.278803
H	6.100760	1.291446	-3.925588
H	4.060609	3.635889	-0.059459
H	5.186240	3.539028	1.309544
H	5.812791	3.804998	-0.328792

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	1.769897
S1	C12	1.770334
S2	P4	1.914507
S3	P5	1.915170
P4	O6	1.616605
P4	O8	1.590987
P4	O9	1.592153
P5	O11	1.590434
P5	O10	1.592264
P5	O7	1.617424
O6	C14	1.378651
O7	C15	1.378914
O8	C24	1.433702
O9	C25	1.434469
O10	C26	1.433444
O11	C27	1.433172
C12	C18	1.392278
C12	C16	1.389562
C13	C17	1.392607
C13	C19	1.388878
C14	C20	1.385030
C14	C22	1.386467
C15	C21	1.387972
C15	C23	1.383113
C16	C20	1.387013
C16	H28	1.082363
C17	C21	1.383710
C17	H29	1.082172
C18	H30	1.082077
C18	C22	1.383444
C19	C23	1.387501
C19	H31	1.081998
C20	H32	1.081721
C21	H33	1.082257
C22	H34	1.082356
C23	H35	1.082103
C24	H37	1.089412
C24	H36	1.089659
C24	H38	1.086331
C25	H41	1.089421
C25	H39	1.089926
C25	H40	1.086296
C26	H42	1.086357
C26	H44	1.089439
C26	H43	1.090296
C27	H45	1.089447
C27	H47	1.089500
C27	H46	1.086390

Solvation input


CPCM Dielectric	-0.03575091Eh
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	-2950.72162337	Eh
Nuclear Repulsion	3311.01831035	Eh
Electronic Energy	-6261.73993372	Eh
One Electron Energy	-10654.13193023	Eh
Two Electron Energy	4392.39199651	Eh
Potential Energy	-5893.30099922	Eh
Kinetic Energy	2942.57937585	Eh
Virial Ratio	2.00276704
Dispersion correction	-0.023371829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36473	0.50664	0.14191
y	8.88475	-7.86393	1.02082
z	-0.84265	0.51719	-0.32546
μ [Debye]			2.74719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72162337	Eh
Final Single Point Energy	-2950.7449952
CPCM Dielectric	-0.03575091	Eh
Nuclear Repulsion	3311.01831035	Eh
Dispersion correction	-0.023371829	Eh

Report data

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