Temephos_CONF411_water

Title:	Temephos_CONF411_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392095
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_CONF411_water
S	-0.031763	-4.064867	-0.078272
S	-3.663585	1.401879	-1.643687
S	3.058098	1.870280	1.329592
P	-4.441705	1.202147	0.096187
P	4.393128	1.321145	0.077062
O	-4.544152	-0.311367	0.665665
O	4.499833	-0.260116	-0.246721
O	-5.949554	1.675275	0.286242
O	-3.709977	1.929616	1.308388
O	4.265341	1.882228	-1.414687
O	5.866096	1.655395	0.569436
C	-1.391873	-2.954322	0.168267
C	1.307495	-2.904120	-0.147208
C	-3.492038	-1.194868	0.505144
C	3.421131	-1.118501	-0.233349
C	-2.442752	-2.944844	-0.739770
C	2.471866	-3.166330	0.564193
C	-1.414839	-2.097813	1.265724
C	1.221165	-1.752100	-0.924227
C	-3.502739	-2.065304	-0.569913
C	3.533651	-2.273768	0.519652
C	-2.458949	-1.204410	1.430571
C	2.270930	-0.851742	-0.962960
C	-6.941240	1.368263	-0.702985
C	-3.095545	3.215865	1.151313
C	4.070384	3.282879	-1.645407
C	7.037861	1.342420	-0.202157
H	-2.430278	-3.605629	-1.596409
H	2.552921	-4.055612	1.175500
H	-0.608601	-2.112296	1.987623
H	0.328474	-1.541969	-1.498953
H	-4.318207	-2.047168	-1.280542
H	4.435164	-2.470518	1.085043
H	-2.472435	-0.532483	2.278573
H	2.188159	0.035098	-1.577239
H	-7.868310	1.820311	-0.362228
H	-7.080260	0.291596	-0.799402
H	-6.669428	1.788461	-1.670876
H	-2.364856	3.204202	0.343538
H	-3.842201	3.984942	0.957206
H	-2.591810	3.431987	2.089245
H	4.023313	3.416192	-2.722540
H	3.136770	3.623856	-1.198282
H	4.898947	3.869544	-1.248489
H	7.858105	1.896916	0.245194
H	7.256550	0.276657	-0.151935
H	6.931654	1.646205	-1.242893

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	1.773612
S1	C12	1.773130
S2	P4	1.916383
S3	P5	1.911200
P4	O8	1.591722
P4	O9	1.591876
P4	O6	1.620347
P5	O11	1.588644
P5	O10	1.598893
P5	O7	1.617593
O6	C14	1.383215
O7	C15	1.378623
O8	C24	1.433969
O9	C25	1.434098
O10	C26	1.432851
O11	C27	1.437478
C12	C16	1.388873
C12	C18	1.392317
C13	C17	1.389462
C13	C19	1.392251
C14	C22	1.387004
C14	C20	1.383301
C15	C21	1.383587
C15	C23	1.387968
C16	H28	1.081953
C16	C20	1.387809
C17	H29	1.082168
C17	C21	1.387818
C18	C22	1.384019
C18	H30	1.082297
C19	H31	1.082295
C19	C23	1.383529
C20	H32	1.081809
C21	H33	1.082175
C22	H34	1.082024
C23	H35	1.081977
C24	H37	1.089878
C24	H38	1.089615
C24	H36	1.086242
C25	H41	1.086358
C25	H39	1.089285
C25	H40	1.089336
C26	H43	1.089872
C26	H42	1.086372
C26	H44	1.090063
C27	H46	1.089127
C27	H45	1.086457
C27	H47	1.089356

Solvation input


CPCM Dielectric	-0.03757676Eh
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	-2950.72030537	Eh
Nuclear Repulsion	3388.96885209	Eh
Electronic Energy	-6339.68915746	Eh
One Electron Energy	-10810.27759555	Eh
Two Electron Energy	4470.58843810	Eh
Potential Energy	-5893.27798720	Eh
Kinetic Energy	2942.55768183	Eh
Virial Ratio	2.00277399
Dispersion correction	-0.024132115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.38997	-2.59857	0.79140
y	10.46381	-9.29410	1.16971
z	-4.99207	3.89173	-1.10034
μ [Debye]			4.55065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72030537	Eh
Final Single Point Energy	-2950.74443748
CPCM Dielectric	-0.03757676	Eh
Nuclear Repulsion	3388.96885209	Eh
Dispersion correction	-0.024132115	Eh

Report data

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