Temephos_CONF465_octanol

Title:	Temephos_CONF465_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392445
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_CONF465_octanol
S	0.081061	-3.772635	0.079691
S	-4.241911	0.560790	3.141933
S	2.987427	2.039943	-1.731351
P	-4.670286	1.091357	1.355181
P	4.622917	1.357084	-1.005650
O	-4.537709	-0.070034	0.224419
O	4.725841	-0.253745	-0.883953
O	-3.773709	2.296311	0.843684
O	-6.147009	1.602907	1.046227
O	5.969599	1.676401	-1.789809
O	5.012717	1.784970	0.475731
C	-1.260258	-2.613470	0.111576
C	1.470343	-2.710508	-0.193517
C	-3.444003	-0.908759	0.194567
C	3.633521	-1.053121	-0.641820
C	-1.208857	-1.378915	-0.527524
C	1.909855	-1.851876	0.809966
C	-2.423617	-2.993112	0.777340
C	2.134027	-2.746888	-1.413609
C	-2.295923	-0.520659	-0.475945
C	2.987984	-1.013703	0.586169
C	-3.517299	-2.143702	0.817239
C	3.221310	-1.916527	-1.641676
C	-3.963429	2.934603	-0.427832
C	-7.295519	0.849703	1.451643
C	6.049760	1.515223	-3.208798
C	4.891042	3.142270	0.915356
H	-0.322744	-1.067254	-1.064406
H	1.404518	-1.827766	1.766719
H	-2.480384	-3.948799	1.283804
H	1.792993	-3.411001	-2.196935
H	-2.246817	0.439292	-0.974558
H	3.329985	-0.347672	1.367941
H	-4.417746	-2.440410	1.339006
H	3.737607	-1.934437	-2.592853
H	-4.738867	3.696214	-0.355302
H	-4.222658	2.226789	-1.215084
H	-3.018615	3.409133	-0.681420
H	-7.273576	0.647773	2.522872
H	-8.165649	1.458987	1.220965
H	-7.362237	-0.091128	0.904832
H	5.805530	0.495407	-3.509360
H	5.385967	2.212903	-3.719332
H	7.078619	1.728602	-3.487303
H	5.180870	3.154855	1.962979
H	5.554395	3.800500	0.353873
H	3.863589	3.494674	0.823132

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	1.769989
S1	C12	1.773081
S2	P4	1.912456
S3	P5	1.915141
P4	O9	1.593062
P4	O8	1.586630
P4	O6	1.626354
P5	O11	1.590447
P5	O10	1.590730
P5	O7	1.618695
O6	C14	1.378602
O7	C15	1.375061
O8	C24	1.435327
O9	C25	1.432045
O10	C26	1.430361
O11	C27	1.431900
C12	C16	1.391121
C12	C18	1.393117
C13	C17	1.391904
C13	C19	1.389397
C14	C20	1.385026
C14	C22	1.384983
C15	C21	1.387886
C15	C23	1.383871
C16	H28	1.081929
C16	C20	1.385993
C17	C21	1.383828
C17	H29	1.082277
C18	C22	1.385363
C18	H30	1.083082
C19	C23	1.386975
C19	H31	1.082104
C20	H32	1.082835
C21	H33	1.082465
C22	H34	1.082165
C23	H35	1.082414
C24	H38	1.087271
C24	H36	1.089319
C24	H37	1.089939
C25	H39	1.090316
C25	H40	1.086998
C25	H41	1.090237
C26	H42	1.090876
C26	H44	1.087036
C26	H43	1.089965
C27	H47	1.090116
C27	H46	1.090214
C27	H45	1.087048

Solvation input


CPCM Dielectric	-0.03359292Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73682767	Eh
Nuclear Repulsion	3351.83885766	Eh
Electronic Energy	-6302.57568533	Eh
One Electron Energy	-10735.39679247	Eh
Two Electron Energy	4432.82110714	Eh
Potential Energy	-5893.29278100	Eh
Kinetic Energy	2942.55595333	Eh
Virial Ratio	2.00278019
Dispersion correction	-0.024304907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60426	0.93445	0.33019
y	8.86642	-7.91334	0.95308
z	-6.82240	4.96689	-1.85550
μ [Debye]			5.36811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73682767	Eh
Final Single Point Energy	-2950.76113257
CPCM Dielectric	-0.03359292	Eh
Nuclear Repulsion	3351.83885766	Eh
Dispersion correction	-0.024304907	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License