Temephos_CONF272_octanol

Title:	Temephos_CONF272_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392496
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_CONF272_octanol
S	-0.064698	-3.745404	0.247888
S	-3.034036	2.234666	1.554729
S	4.240072	0.557660	-3.122391
P	-4.678222	1.299541	1.250052
P	4.678913	1.003330	-1.310322
O	-4.598021	0.057071	0.217228
O	4.650519	-0.204486	-0.233327
O	-5.890773	2.119557	0.626189
O	-5.376722	0.602479	2.498982
O	6.132192	1.588357	-1.037860
O	3.741688	2.057105	-0.574393
C	-1.401548	-2.582562	0.236612
C	1.333621	-2.665585	0.113854
C	-3.535835	-0.822159	0.239362
C	3.546523	-1.025169	-0.122957
C	-2.417285	-2.717922	1.174776
C	1.461320	-1.543296	0.928656
C	-1.473633	-1.569385	-0.716745
C	2.336692	-2.974544	-0.796742
C	-3.493694	-1.841645	1.174265
C	2.559700	-0.711510	0.800412
C	-2.530254	-0.676491	-0.704633
C	3.452733	-2.157801	-0.912359
C	-5.686211	3.022984	-0.465333
C	-5.389000	1.227410	3.787942
C	7.275626	1.140173	-1.772906
C	3.240364	3.212892	-1.253551
H	-2.369940	-3.497496	1.924295
H	0.698572	-1.303681	1.658261
H	-0.697799	-1.461595	-1.463807
H	2.246167	-3.843238	-1.436084
H	-4.283957	-1.955870	1.904532
H	2.654639	0.165306	1.427669
H	-2.579148	0.122043	-1.433724
H	4.232700	-2.398095	-1.622306
H	-6.643007	3.502711	-0.655608
H	-5.367780	2.490818	-1.362330
H	-4.947479	3.784332	-0.212961
H	-5.870557	0.527465	4.466139
H	-4.375859	1.426549	4.137189
H	-5.957473	2.157508	3.770107
H	8.118350	1.730077	-1.420974
H	7.476792	0.084443	-1.587895
H	7.143346	1.303403	-2.842125
H	4.051541	3.870268	-1.567514
H	2.643769	2.930304	-2.120822
H	2.610412	3.739869	-0.541314

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	1.771799
S1	C12	1.771862
S2	P4	1.915890
S3	P5	1.916976
P4	O9	1.591736
P4	O8	1.591198
P4	O6	1.617680
P5	O11	1.590731
P5	O10	1.590130
P5	O7	1.618501
O6	C14	1.379048
O7	C15	1.380040
O8	C24	1.431589
O9	C25	1.432518
O10	C26	1.431294
O11	C27	1.431232
C12	C16	1.389315
C12	C18	1.393059
C13	C17	1.392746
C13	C19	1.389529
C14	C20	1.383897
C14	C22	1.386917
C15	C21	1.387376
C15	C23	1.383766
C16	C20	1.387991
C16	H28	1.082477
C17	C21	1.383746
C17	H29	1.082369
C18	C22	1.383421
C18	H30	1.082423
C19	C23	1.387798
C19	H31	1.082397
C20	H32	1.082060
C21	H33	1.082253
C22	H34	1.082414
C23	H35	1.081718
C24	H38	1.090444
C24	H37	1.090506
C24	H36	1.087107
C25	H39	1.087093
C25	H41	1.090212
C25	H40	1.089993
C26	H42	1.087210
C26	H44	1.089666
C26	H43	1.090533
C27	H47	1.087118
C27	H45	1.090286
C27	H46	1.089927

Solvation input


CPCM Dielectric	-0.02960682Eh
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	-2950.73631598	Eh
Nuclear Repulsion	3350.84189168	Eh
Electronic Energy	-6301.57820766	Eh
One Electron Energy	-10733.60597132	Eh
Two Electron Energy	4432.02776366	Eh
Potential Energy	-5893.30857336	Eh
Kinetic Energy	2942.57225738	Eh
Virial Ratio	2.00277446
Dispersion correction	-0.023551135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38685	1.00224	-0.38461
y	10.55867	-9.22168	1.33699
z	1.02288	-0.63639	0.38649
μ [Debye]			3.67010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73631598	Eh
Final Single Point Energy	-2950.75986712
CPCM Dielectric	-0.02960682	Eh
Nuclear Repulsion	3350.84189168	Eh
Dispersion correction	-0.023551135	Eh

Report data

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