Temephos_CONF135_octanol

Title:	Temephos_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392579
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_CONF135_octanol
S	-0.033589	-3.555647	0.098916
S	-3.698988	2.048923	-0.686723
S	4.636284	1.142023	1.606797
P	-5.150311	1.073415	0.093572
P	5.236471	1.010725	-0.207173
O	-4.745124	-0.127281	1.100901
O	4.205159	0.343788	-1.259342
O	-6.135089	0.308477	-0.894192
O	-6.172646	1.881256	1.006112
O	5.594071	2.367977	-0.959256
O	6.535800	0.138795	-0.498825
C	-1.436623	-2.519145	0.402109
C	1.213885	-2.362353	-0.300459
C	-3.652382	-0.930446	0.854517
C	3.238575	-0.573427	-0.919802
C	-1.384110	-1.502726	1.353252
C	0.929458	-1.203357	-1.017279
C	-2.613235	-2.748241	-0.299352
C	2.525390	-2.627614	0.078843
C	-2.485698	-0.694373	1.566428
C	1.936378	-0.299447	-1.307173
C	-3.732128	-1.959597	-0.067524
C	3.544055	-1.742825	-0.242804
C	-6.523728	0.874712	-2.150673
C	-5.709284	2.846613	1.955975
C	4.743172	3.513488	-0.844502
C	7.708877	0.282745	0.310520
H	-0.476567	-1.325670	1.915850
H	-0.080715	-0.985678	-1.338537
H	-2.661686	-3.534099	-1.042063
H	2.764750	-3.523110	0.638629
H	-2.443879	0.109541	2.290006
H	1.710286	0.612672	-1.844830
H	-4.648350	-2.145424	-0.612574
H	4.561311	-1.972011	0.047478
H	-7.084205	1.799447	-2.012541
H	-7.162165	0.140225	-2.635160
H	-5.654880	1.066225	-2.780143
H	-6.594192	3.270508	2.423624
H	-5.088370	2.381530	2.722372
H	-5.146250	3.640642	1.465368
H	3.736690	3.299354	-1.206393
H	4.690964	3.860407	0.187638
H	5.184128	4.290988	-1.463013
H	7.489869	0.082092	1.359589
H	8.426936	-0.448821	-0.050963
H	8.136153	1.281206	0.213750

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	1.771904
S1	C12	1.770527
S2	P4	1.914893
S3	P5	1.915189
P4	O9	1.590756
P4	O8	1.590785
P4	O6	1.618814
P5	O11	1.591722
P5	O7	1.617241
P5	O10	1.592369
O6	C14	1.378356
O7	C15	1.375084
O8	C24	1.431924
O9	C25	1.431383
O10	C26	1.431570
O11	C27	1.432435
C12	C18	1.388866
C12	C16	1.393032
C13	C17	1.392121
C13	C19	1.390784
C14	C20	1.386975
C14	C22	1.384078
C15	C21	1.385943
C15	C23	1.385329
C16	H28	1.082358
C16	C20	1.382886
C17	H29	1.082146
C17	C21	1.383828
C18	H30	1.082377
C18	C22	1.388389
C19	H31	1.082851
C19	C23	1.387078
C20	H32	1.082401
C21	H33	1.082660
C22	H34	1.082162
C23	H35	1.082405
C24	H37	1.087107
C24	H36	1.090115
C24	H38	1.089865
C25	H41	1.090039
C25	H40	1.090505
C25	H39	1.086943
C26	H43	1.090134
C26	H44	1.086970
C26	H42	1.090791
C27	H47	1.090346
C27	H46	1.086953
C27	H45	1.090308

Solvation input


CPCM Dielectric	-0.03087897Eh
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	-2950.73632228	Eh
Nuclear Repulsion	3318.81044556	Eh
Electronic Energy	-6269.54676784	Eh
One Electron Energy	-10669.51658136	Eh
Two Electron Energy	4399.96981352	Eh
Potential Energy	-5893.30674204	Eh
Kinetic Energy	2942.57041977	Eh
Virial Ratio	2.00277509
Dispersion correction	-0.023561103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41204	0.00289	-0.40914
y	9.25505	-8.13162	1.12343
z	-1.41284	1.06516	-0.34769
μ [Debye]			3.16491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73632228	Eh
Final Single Point Energy	-2950.75988338
CPCM Dielectric	-0.03087897	Eh
Nuclear Repulsion	3318.81044556	Eh
Dispersion correction	-0.023561103	Eh

Report data

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