Temephos_CONF393_octanol

Title:	Temephos_CONF393_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392462
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_CONF393_octanol
S	-0.111563	-3.293888	-0.613686
S	-3.802731	2.283551	1.170328
S	4.624269	1.671009	-2.549151
P	-5.265986	1.056712	1.014070
P	5.411277	0.952981	-0.955860
O	-4.937535	-0.493451	1.340156
O	4.397192	0.446201	0.193289
O	-5.954865	0.919025	-0.413332
O	-6.526546	1.288510	1.957172
O	6.338328	-0.330135	-1.116652
O	6.334654	1.924485	-0.096576
C	-1.523738	-2.402299	-0.026399
C	1.203782	-2.132545	-0.375896
C	-3.797460	-1.109200	0.870606
C	3.348586	-0.413825	-0.050715
C	-1.570858	-1.890607	1.268523
C	2.459623	-2.633508	-0.047779
C	-2.627708	-2.272503	-0.859536
C	1.033897	-0.761996	-0.551017
C	-2.701064	-1.227085	1.712986
C	3.539061	-1.776520	0.101437
C	-3.773681	-1.631394	-0.410660
C	2.103797	0.100192	-0.377792
C	-6.216940	2.071800	-1.222097
C	-6.363159	1.603050	3.344797
C	7.284472	-0.423075	-2.187973
C	5.968871	3.289684	0.130357
H	-0.722581	-1.999106	1.932063
H	2.603690	-3.695698	0.105086
H	-2.598502	-2.663783	-1.868060
H	0.067056	-0.354139	-0.815607
H	-2.737867	-0.821359	2.715660
H	4.511204	-2.169389	0.369583
H	-4.635388	-1.543423	-1.058965
H	1.966360	1.167249	-0.493936
H	-6.911036	2.752107	-0.728183
H	-6.668639	1.707708	-2.141176
H	-5.294315	2.601382	-1.459133
H	-7.360329	1.763245	3.746715
H	-5.889406	0.781215	3.882828
H	-5.773073	2.510309	3.475663
H	6.787804	-0.361261	-3.156272
H	8.039879	0.359971	-2.116530
H	7.766421	-1.392638	-2.092741
H	6.781986	3.739233	0.694595
H	5.846153	3.826727	-0.810398
H	5.048906	3.361382	0.711522

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	1.770704
S1	C12	1.770332
S2	P4	1.915898
S3	P5	1.916643
P4	O9	1.591284
P4	O8	1.590908
P4	O6	1.617782
P5	O10	1.591120
P5	O7	1.614230
P5	O11	1.592110
O6	C14	1.378185
O7	C15	1.377954
O8	C24	1.432367
O9	C25	1.432178
O10	C26	1.432325
O11	C27	1.431455
C12	C18	1.389141
C12	C16	1.393152
C13	C17	1.391316
C13	C19	1.392097
C14	C20	1.387655
C14	C22	1.383797
C15	C21	1.384330
C15	C23	1.385891
C16	C20	1.383898
C16	H28	1.082419
C17	H29	1.082761
C17	C21	1.386319
C18	H30	1.082162
C18	C22	1.387719
C19	H31	1.082191
C19	C23	1.384941
C20	H32	1.082277
C21	H33	1.082271
C22	H34	1.081932
C23	H35	1.082122
C24	H38	1.089899
C24	H36	1.090201
C24	H37	1.086877
C25	H40	1.090565
C25	H41	1.090159
C25	H39	1.086991
C26	H42	1.090001
C26	H44	1.086921
C26	H43	1.090369
C27	H45	1.087021
C27	H47	1.090518
C27	H46	1.090181

Solvation input


CPCM Dielectric	-0.02994238Eh
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	-2950.73702365	Eh
Nuclear Repulsion	3286.24485452	Eh
Electronic Energy	-6236.98187817	Eh
One Electron Energy	-10604.45096940	Eh
Two Electron Energy	4367.46909123	Eh
Potential Energy	-5893.30254828	Eh
Kinetic Energy	2942.56552462	Eh
Virial Ratio	2.00277700
Dispersion correction	-0.023128083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51571	-0.79120	-0.27549
y	6.72017	-6.23702	0.48316
z	1.43543	-0.71509	0.72034
μ [Debye]			2.31321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73702365	Eh
Final Single Point Energy	-2950.76015174
CPCM Dielectric	-0.02994238	Eh
Nuclear Repulsion	3286.24485452	Eh
Dispersion correction	-0.023128083	Eh

Report data

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