Temephos_CONF449_octanol

Title:	Temephos_CONF449_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392449
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_CONF449_octanol
S	0.140950	-3.236383	0.079471
S	-4.765444	1.117468	2.746870
S	3.876972	1.953584	-2.122863
P	-5.538490	0.832868	1.017428
P	5.388509	1.079680	-1.346506
O	-4.527788	0.382848	-0.158351
O	5.037939	0.060407	-0.127792
O	-6.254219	2.073515	0.322576
O	-6.651954	-0.296232	0.876070
O	6.226948	0.236863	-2.396059
O	6.514446	1.958952	-0.645705
C	-1.204682	-2.087361	0.053981
C	1.566104	-2.192779	-0.006804
C	-3.441432	-0.445874	-0.028234
C	3.884074	-0.687899	-0.115607
C	-2.348697	-2.418263	0.771769
C	2.557355	-2.502389	-0.930214
C	-1.190524	-0.922537	-0.708721
C	1.747012	-1.125057	0.869353
C	-3.475280	-1.610880	0.721122
C	3.727079	-1.757969	-0.979467
C	-2.298253	-0.093250	-0.731509
C	2.896581	-0.358282	0.801070
C	-5.705274	3.392847	0.410419
C	-7.735325	-0.375696	1.808658
C	7.444977	-0.445729	-2.064247
C	6.173995	2.956565	0.322976
H	-2.375211	-3.315030	1.377873
H	2.421065	-3.322882	-1.622802
H	-0.315893	-0.647185	-1.283738
H	0.987347	-0.879654	1.600226
H	-4.361919	-1.909301	1.264617
H	4.499764	-2.011686	-1.694255
H	-2.282004	0.817864	-1.316061
H	3.034951	0.481967	1.469282
H	-4.733807	3.450346	-0.081619
H	-5.605358	3.709202	1.448775
H	-6.402564	4.052934	-0.099194
H	-8.377075	0.503293	1.742587
H	-8.311146	-1.258035	1.541499
H	-7.368590	-0.482285	2.830016
H	7.610083	-1.180616	-2.848063
H	8.280519	0.252873	-2.047308
H	7.380930	-0.962139	-1.106447
H	5.404783	3.629336	-0.058054
H	5.828927	2.499368	1.250708
H	7.079309	3.525612	0.518450

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	1.768507
S1	C12	1.769640
S2	P4	1.915611
S3	P5	1.910807
P4	O9	1.592059
P4	O8	1.591946
P4	O6	1.614464
P5	O7	1.626985
P5	O10	1.585838
P5	O11	1.591218
O6	C14	1.372545
O7	C15	1.375324
O8	C24	1.431675
O9	C25	1.431687
O10	C26	1.435140
O11	C27	1.431601
C12	C16	1.390498
C12	C18	1.392383
C13	C19	1.392986
C13	C17	1.389648
C14	C20	1.385611
C14	C22	1.387731
C15	C23	1.387114
C15	C21	1.384179
C16	H28	1.082708
C16	C20	1.386947
C17	C21	1.387386
C17	H29	1.082341
C18	H30	1.082332
C18	C22	1.383944
C19	C23	1.383516
C19	H31	1.082353
C20	H32	1.081929
C21	H33	1.082745
C22	H34	1.082633
C23	H35	1.082438
C24	H37	1.090067
C24	H38	1.087030
C24	H36	1.090484
C25	H41	1.090426
C25	H40	1.086953
C25	H39	1.090335
C26	H44	1.090029
C26	H42	1.087054
C26	H43	1.089248
C27	H46	1.090315
C27	H47	1.087023
C27	H45	1.090638

Solvation input


CPCM Dielectric	-0.03310894Eh
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	-2950.73658806	Eh
Nuclear Repulsion	3275.51499443	Eh
Electronic Energy	-6226.25158249	Eh
One Electron Energy	-10582.71807295	Eh
Two Electron Energy	4356.46649046	Eh
Potential Energy	-5893.29343791	Eh
Kinetic Energy	2942.55684985	Eh
Virial Ratio	2.00277981
Dispersion correction	-0.023579649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.02362	-1.24239	0.78123
y	4.76179	-4.48053	0.28126
z	3.54930	-2.81558	0.73372
μ [Debye]			2.81645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73658806	Eh
Final Single Point Energy	-2950.76016771
CPCM Dielectric	-0.03310894	Eh
Nuclear Repulsion	3275.51499443	Eh
Dispersion correction	-0.023579649	Eh

Report data

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