Temephos_CONF159_water

Title:	Temephos_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392193
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_CONF159_water
S	0.062710	-3.513752	0.343240
S	-3.973121	1.569695	2.621471
S	3.572035	1.652377	-2.232337
P	-5.141510	1.067022	1.193326
P	5.023265	1.165880	-1.081055
O	-4.441190	0.297918	-0.055575
O	4.974749	-0.334635	-0.478889
O	-5.907529	2.218731	0.403847
O	-6.329025	0.127088	1.669613
O	6.494214	1.202572	-1.690516
O	5.219772	1.997971	0.260278
C	-1.247051	-2.329748	0.234664
C	1.497866	-2.511494	0.090961
C	-3.393758	-0.585516	0.077805
C	3.801431	-1.034111	-0.289922
C	-2.379878	-2.538887	1.013558
C	2.419616	-2.894562	-0.874504
C	-1.205809	-1.246535	-0.638497
C	1.744877	-1.387882	0.876436
C	-3.462440	-1.676502	0.928343
C	3.579148	-2.156690	-1.065196
C	-2.269517	-0.363308	-0.701369
C	2.890091	-0.637293	0.678138
C	-5.197857	3.360225	-0.095499
C	-7.294108	-0.431590	0.759716
C	6.764455	0.655314	-2.987544
C	5.225393	3.431777	0.243424
H	-2.427424	-3.373299	1.701428
H	2.231695	-3.759426	-1.496733
H	-0.341605	-1.073780	-1.266035
H	1.040614	-1.087701	1.641201
H	-4.340783	-1.866375	1.531582
H	4.295925	-2.449847	-1.820855
H	-2.229943	0.488381	-1.368027
H	3.077165	0.235195	1.290745
H	-4.651781	3.860084	0.704530
H	-5.943481	4.039661	-0.498706
H	-4.504982	3.075449	-0.886975
H	-7.904535	-1.114584	1.343628
H	-7.930112	0.346853	0.340628
H	-6.810815	-0.985694	-0.043808
H	6.518496	-0.406068	-3.027721
H	6.208250	1.187576	-3.758412
H	7.829669	0.780549	-3.160506
H	4.308326	3.821434	-0.197548
H	5.290884	3.752822	1.279160
H	6.086018	3.811853	-0.306188

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	1.768570
S1	C12	1.768934
S2	P4	1.912436
S3	P5	1.915254
P4	O8	1.592638
P4	O9	1.587614
P4	O6	1.625338
P5	O11	1.590649
P5	O10	1.592633
P5	O7	1.617561
O6	C14	1.376721
O7	C15	1.379003
O8	C24	1.433872
O9	C25	1.439242
O10	C26	1.433458
O11	C27	1.433916
C12	C18	1.391927
C12	C16	1.390580
C13	C19	1.393014
C13	C17	1.388700
C14	C22	1.385787
C14	C20	1.385057
C15	C23	1.387496
C15	C21	1.382260
C16	C20	1.386690
C16	H28	1.082437
C17	C21	1.387564
C17	H29	1.081884
C18	C22	1.384022
C18	H30	1.081895
C19	C23	1.383554
C19	H31	1.082109
C20	H32	1.082329
C21	H33	1.082003
C22	H34	1.082300
C23	H35	1.082367
C24	H38	1.089774
C24	H37	1.086354
C24	H36	1.090002
C25	H39	1.086303
C25	H41	1.089153
C25	H40	1.089086
C26	H44	1.086407
C26	H43	1.089451
C26	H42	1.090248
C27	H47	1.089590
C27	H46	1.086328
C27	H45	1.089633

Solvation input


CPCM Dielectric	-0.03834839Eh
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	-2950.72190622	Eh
Nuclear Repulsion	3312.79501533	Eh
Electronic Energy	-6263.51692155	Eh
One Electron Energy	-10657.44207220	Eh
Two Electron Energy	4393.92515065	Eh
Potential Energy	-5893.28499569	Eh
Kinetic Energy	2942.56308947	Eh
Virial Ratio	2.00277269
Dispersion correction	-0.023922993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18522	0.36436	0.17914
y	6.47572	-6.02975	0.44597
z	-7.61025	5.72249	-1.88775
μ [Debye]			4.95135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72190622	Eh
Final Single Point Energy	-2950.74582921
CPCM Dielectric	-0.03834839	Eh
Nuclear Repulsion	3312.79501533	Eh
Dispersion correction	-0.023922993	Eh

Report data

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