Temephos_CONF92_octanol

Title:	Temephos_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392253
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_CONF92_octanol
S	0.142903	-3.893140	0.431369
S	-3.829414	1.272382	2.722531
S	2.827585	1.984934	-1.789582
P	-4.565520	1.125717	0.959354
P	4.494169	1.359450	-1.083764
O	-4.606889	-0.360916	0.321726
O	4.613391	-0.237398	-0.849958
O	-3.830616	1.922111	-0.206312
O	-6.082461	1.563289	0.760837
O	5.803730	1.635422	-1.945348
O	4.943137	1.888035	0.348445
C	-1.258740	-2.807146	0.385826
C	1.460302	-2.768240	0.053508
C	-3.486780	-1.167077	0.345241
C	3.550497	-1.050623	-0.536441
C	-2.209372	-2.894779	1.396531
C	2.271513	-3.008655	-1.048169
C	-1.443920	-1.904939	-0.658224
C	1.716486	-1.670168	0.870114
C	-3.330038	-2.076974	1.375745
C	3.320023	-2.149622	-1.345627
C	-2.549674	-1.072153	-0.673282
C	2.755231	-0.804710	0.575030
C	-3.289819	3.230223	0.011860
C	-7.078040	1.279430	1.749631
C	5.811041	1.424622	-3.361358
C	4.833401	3.274027	0.691921
H	-2.073721	-3.587733	2.216948
H	2.079623	-3.856381	-1.692923
H	-0.721013	-1.837192	-1.461168
H	1.102909	-1.483071	1.741901
H	-4.067579	-2.142097	2.164824
H	3.945808	-2.330013	-2.210210
H	-2.688032	-0.370475	-1.485382
H	2.949921	0.039248	1.224264
H	-2.541808	3.217935	0.804276
H	-4.072820	3.946205	0.262252
H	-2.818647	3.528343	-0.921091
H	-7.997907	1.745069	1.405341
H	-7.237411	0.206026	1.852594
H	-6.802997	1.700597	2.716362
H	5.617912	0.379893	-3.608199
H	5.073194	2.056461	-3.855799
H	6.804822	1.693474	-3.709944
H	3.812226	3.631719	0.560306
H	5.109032	3.356304	1.739998
H	5.512494	3.882424	0.094469

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	1.773054
S1	C12	1.773714
S2	P4	1.916287
S3	P5	1.914918
P4	O8	1.591573
P4	O9	1.591222
P4	O6	1.618134
P5	O11	1.591288
P5	O10	1.591678
P5	O7	1.618272
O6	C14	1.380251
O7	C15	1.374544
O8	C24	1.432207
O9	C25	1.431596
O10	C26	1.431633
O11	C27	1.432128
C12	C16	1.390290
C12	C18	1.392232
C13	C19	1.392206
C13	C17	1.389084
C14	C20	1.383625
C14	C22	1.387288
C15	C23	1.388628
C15	C21	1.384088
C16	H28	1.082437
C16	C20	1.387490
C17	C21	1.387729
C17	H29	1.082206
C18	C22	1.384359
C18	H30	1.082545
C19	C23	1.383865
C19	H31	1.082356
C20	H32	1.082060
C21	H33	1.082429
C22	H34	1.082128
C23	H35	1.082439
C24	H36	1.089768
C24	H38	1.086865
C24	H37	1.090145
C25	H40	1.090044
C25	H41	1.089770
C25	H39	1.086973
C26	H42	1.090728
C26	H44	1.086920
C26	H43	1.090005
C27	H45	1.089984
C27	H47	1.090075
C27	H46	1.086834

Solvation input


CPCM Dielectric	-0.03042338Eh
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	-2950.73641078	Eh
Nuclear Repulsion	3362.24533096	Eh
Electronic Energy	-6312.98174175	Eh
One Electron Energy	-10756.48539743	Eh
Two Electron Energy	4443.50365568	Eh
Potential Energy	-5893.29765370	Eh
Kinetic Energy	2942.56124291	Eh
Virial Ratio	2.00277825
Dispersion correction	-0.023547738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.11462	-0.66356	0.45106
y	10.71281	-9.44124	1.27156
z	-2.36371	1.70515	-0.65857
μ [Debye]			3.81612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73641078	Eh
Final Single Point Energy	-2950.75995852
CPCM Dielectric	-0.03042338	Eh
Nuclear Repulsion	3362.24533096	Eh
Dispersion correction	-0.023547738	Eh

Report data

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