Temephos_CONF138_octanol

Title:	Temephos_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392576
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_CONF138_octanol
S	-0.055163	-4.139032	-0.502878
S	-3.319972	1.061933	3.112483
S	2.125831	2.059236	-1.417149
P	-3.933970	1.129170	1.296852
P	3.873499	1.544598	-0.824003
O	-4.388774	-0.279772	0.635579
O	4.198853	-0.040386	-0.848206
O	-2.921951	1.762759	0.240072
O	-5.296308	1.887868	0.995575
O	5.120417	2.123128	-1.626316
O	4.274238	1.894674	0.675360
C	-1.414310	-3.038131	-0.191390
C	1.246501	-2.931113	-0.577439
C	-3.417232	-1.217588	0.352767
C	3.218025	-0.998863	-0.733493
C	-1.768995	-2.086687	-1.143793
C	1.481767	-2.082675	0.501431
C	-2.103780	-3.103314	1.012220
C	2.030341	-2.826983	-1.719171
C	-2.766519	-1.167997	-0.872150
C	2.460938	-1.108554	0.424476
C	-3.112224	-2.189910	1.289329
C	3.020924	-1.857773	-1.799397
C	-1.511694	1.899807	0.437333
C	-5.574958	3.150256	1.610368
C	5.110482	2.174465	-3.057064
C	4.017363	3.199412	1.209599
H	-1.250440	-2.044688	-2.092977
H	0.889304	-2.166607	1.403499
H	-1.838708	-3.845820	1.753352
H	1.856384	-3.481300	-2.563374
H	-3.035949	-0.420333	-1.606684
H	2.634015	-0.448141	1.264693
H	-3.642243	-2.227915	2.231849
H	3.620840	-1.760384	-2.695178
H	-1.188324	2.728935	-0.187599
H	-0.994408	0.990175	0.133073
H	-1.273237	2.120486	1.477781
H	-6.577843	3.430961	1.299001
H	-5.544830	3.074419	2.697634
H	-4.871028	3.914868	1.279860
H	4.993444	1.180088	-3.489748
H	4.313556	2.823995	-3.419519
H	6.071609	2.582256	-3.359393
H	2.949185	3.417693	1.211100
H	4.383402	3.193144	2.232965
H	4.544721	3.970524	0.647233

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	1.777345
S1	C12	1.776595
S2	P4	1.917819
S3	P5	1.915990
P4	O8	1.594491
P4	O9	1.588192
P4	O6	1.621495
P5	O11	1.590985
P5	O10	1.591605
P5	O7	1.618214
O6	C14	1.379629
O7	C15	1.376176
O8	C24	1.430566
O9	C25	1.431517
O10	C26	1.431703
O11	C27	1.433087
C12	C16	1.392163
C12	C18	1.388631
C13	C17	1.392536
C13	C19	1.388813
C14	C22	1.384048
C14	C20	1.387915
C15	C21	1.387842
C15	C23	1.383014
C16	H28	1.082411
C16	C20	1.383053
C17	C21	1.383333
C17	H29	1.082490
C18	C22	1.388544
C18	H30	1.082061
C19	C23	1.388185
C19	H31	1.082160
C20	H32	1.082190
C21	H33	1.082620
C22	H34	1.081993
C23	H35	1.082501
C24	H37	1.089766
C24	H36	1.087456
C24	H38	1.089997
C25	H40	1.090324
C25	H39	1.086979
C25	H41	1.090589
C26	H42	1.090733
C26	H44	1.086951
C26	H43	1.090116
C27	H45	1.090254
C27	H47	1.090402
C27	H46	1.086877

Solvation input


CPCM Dielectric	-0.02927570Eh
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	-2950.73285336	Eh
Nuclear Repulsion	3471.36041625	Eh
Electronic Energy	-6422.09326961	Eh
One Electron Energy	-10973.94306599	Eh
Two Electron Energy	4551.84979638	Eh
Potential Energy	-5893.30934129	Eh
Kinetic Energy	2942.57648793	Eh
Virial Ratio	2.00277184
Dispersion correction	-0.026095136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.10011	-4.69553	1.40457
y	13.19947	-11.40057	1.79890
z	-2.60573	1.73360	-0.87214
μ [Debye]			6.21025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73285336	Eh
Final Single Point Energy	-2950.7589485
CPCM Dielectric	-0.0292757	Eh
Nuclear Repulsion	3471.36041625	Eh
Dispersion correction	-0.026095136	Eh

Report data

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