Temephos_CONF512_octanol

Title:	Temephos_CONF512_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392417
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_CONF512_octanol
S	-0.005843	-2.999124	0.982408
S	-4.056010	2.382658	0.222037
S	6.281043	0.020525	0.934928
P	-5.508447	1.142064	0.305614
P	5.656814	0.784499	-0.706409
O	-5.164688	-0.363229	-0.209840
O	4.055041	0.865028	-0.898518
O	-6.816265	1.430175	-0.554525
O	-6.093796	0.979213	1.771265
O	6.059163	2.293365	-1.009613
O	6.069288	0.068537	-2.067105
C	-1.526331	-2.167221	0.617398
C	1.197665	-1.827465	0.420985
C	-3.956187	-0.956217	0.081386
C	3.154482	-0.063494	-0.435945
C	-2.524580	-2.145571	1.584131
C	2.271502	-2.284296	-0.333367
C	-1.760768	-1.591557	-0.629133
C	1.120886	-0.479023	0.760148
C	-3.747948	-1.547289	1.315512
C	3.259062	-1.406618	-0.757018
C	-2.967381	-0.967761	-0.891182
C	2.093434	0.403984	0.326243
C	-6.739883	1.685614	-1.960938
C	-7.238230	0.165817	2.069899
C	6.066432	3.285472	0.020656
C	7.428693	-0.306898	-2.313566
H	-2.351656	-2.583388	2.558961
H	2.340371	-3.328315	-0.610668
H	-0.997518	-1.614072	-1.396385
H	0.300434	-0.108582	1.361251
H	-4.523268	-1.538614	2.071394
H	4.076877	-1.775847	-1.362222
H	-3.145910	-0.505843	-1.853571
H	2.029505	1.454104	0.581495
H	-6.035638	2.489676	-2.177076
H	-7.734446	1.987594	-2.278665
H	-6.445971	0.788813	-2.506990
H	-7.239625	-0.769675	1.510440
H	-7.188765	-0.061552	3.131843
H	-8.156771	0.713768	1.863632
H	6.356587	4.220015	-0.452632
H	5.078719	3.404534	0.467318
H	6.788356	3.036703	0.798427
H	7.811281	-0.948099	-1.518912
H	7.434845	-0.857379	-3.250671
H	8.066931	0.571657	-2.410141

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	1.770992
S1	C12	1.771208
S2	P4	1.911971
S3	P5	1.915021
P4	O6	1.627811
P4	O9	1.586596
P4	O8	1.591614
P5	O10	1.590753
P5	O7	1.615261
P5	O11	1.591927
O6	C14	1.377288
O7	C15	1.373730
O8	C24	1.431461
O9	C25	1.435453
O10	C26	1.430309
O11	C27	1.431669
C12	C16	1.389799
C12	C18	1.392907
C13	C17	1.389557
C13	C19	1.392560
C14	C22	1.386996
C14	C20	1.384123
C15	C21	1.384921
C15	C23	1.387548
C16	C20	1.388066
C16	H28	1.082534
C17	H29	1.082411
C17	C21	1.387470
C18	C22	1.383368
C18	H30	1.082466
C19	H31	1.082448
C19	C23	1.383410
C20	H32	1.082845
C21	H33	1.082323
C22	H34	1.082328
C23	H35	1.082586
C24	H36	1.090501
C24	H38	1.090325
C24	H37	1.086875
C25	H40	1.087138
C25	H41	1.089272
C25	H39	1.090019
C26	H42	1.086997
C26	H43	1.090532
C26	H44	1.089949
C27	H46	1.086845
C27	H45	1.090407
C27	H47	1.090199

Solvation input


CPCM Dielectric	-0.03392904Eh
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	-2950.73687481	Eh
Nuclear Repulsion	3275.83206517	Eh
Electronic Energy	-6226.56893998	Eh
One Electron Energy	-10583.42514008	Eh
Two Electron Energy	4356.85620010	Eh
Potential Energy	-5893.29303117	Eh
Kinetic Energy	2942.55615636	Eh
Virial Ratio	2.00278014
Dispersion correction	-0.023801691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.37617	2.16623	-1.20995
y	2.41165	-2.57387	-0.16221
z	-4.94323	3.67438	-1.26885
μ [Debye]			4.47550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73687481	Eh
Final Single Point Energy	-2950.7606765
CPCM Dielectric	-0.03392904	Eh
Nuclear Repulsion	3275.83206517	Eh
Dispersion correction	-0.023801691	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License