Temephos_CONF753_octanol

Title:	Temephos_CONF753_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392299
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_CONF753_octanol
S	-0.137369	-3.708184	0.297433
S	-3.501118	2.164057	-0.897867
S	6.683268	1.550582	-1.262546
P	-4.800625	1.519052	0.343907
P	5.002459	0.948273	-0.577713
O	-4.805812	-0.094281	0.558814
O	4.595692	-0.487095	-1.191564
O	-6.342526	1.756749	0.030018
O	-4.657332	2.147257	1.794407
O	4.885526	0.797030	1.007008
O	3.698090	1.798088	-0.910175
C	-1.487058	-2.561984	0.342023
C	1.232036	-2.661954	-0.114286
C	-3.680990	-0.878073	0.489174
C	3.463211	-1.177034	-0.802645
C	-1.474648	-1.469456	1.205015
C	1.162991	-1.736659	-1.152591
C	-2.609165	-2.806265	-0.440293
C	2.427294	-2.836759	0.573386
C	-2.564756	-0.620058	1.274941
C	2.274303	-0.983376	-1.490359
C	-3.709499	-1.964406	-0.367603
C	3.549358	-2.097929	0.226474
C	-6.891362	1.460534	-1.258511
C	-5.574563	1.855909	2.860948
C	6.003147	0.387310	1.801543
C	3.614728	3.182322	-0.553211
H	-0.612422	-1.276134	1.830229
H	0.242714	-1.599257	-1.705718
H	-2.628070	-3.647737	-1.120761
H	2.490560	-3.546790	1.387983
H	-2.546305	0.218283	1.959883
H	2.220430	-0.273014	-2.304955
H	-4.581864	-2.151134	-0.980784
H	4.482665	-2.246946	0.754440
H	-6.358778	1.997006	-2.044129
H	-7.926771	1.790477	-1.239462
H	-6.860125	0.390032	-1.463899
H	-5.088544	2.171830	3.780525
H	-6.499912	2.416310	2.734573
H	-5.798150	0.791141	2.929584
H	6.799002	1.130722	1.763552
H	5.640630	0.300242	2.822776
H	6.396644	-0.577333	1.479726
H	2.709975	3.570192	-1.014050
H	3.547478	3.304426	0.527852
H	4.473962	3.738768	-0.929940

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	1.771830
S1	C12	1.771277
S2	P4	1.909647
S3	P5	1.912300
P4	O9	1.587175
P4	O8	1.591378
P4	O6	1.627592
P5	O11	1.591884
P5	O10	1.596211
P5	O7	1.613243
O6	C14	1.372736
O7	C15	1.381950
O8	C24	1.431528
O9	C25	1.436560
O10	C26	1.431165
O11	C27	1.431948
C12	C18	1.389538
C12	C16	1.392310
C13	C19	1.389997
C13	C17	1.392485
C14	C20	1.389237
C14	C22	1.383835
C15	C21	1.387067
C15	C23	1.383674
C16	H28	1.082451
C16	C20	1.383728
C17	C21	1.384390
C17	H29	1.082469
C18	H30	1.082344
C18	C22	1.387352
C19	C23	1.387532
C19	H31	1.082458
C20	H32	1.082729
C21	H33	1.082166
C22	H34	1.082534
C23	H35	1.082597
C24	H38	1.090474
C24	H36	1.090249
C24	H37	1.086875
C25	H39	1.087034
C25	H40	1.089170
C25	H41	1.090153
C26	H43	1.087160
C26	H42	1.089720
C26	H44	1.090386
C27	H46	1.090013
C27	H47	1.090798
C27	H45	1.086919

Solvation input


CPCM Dielectric	-0.03451789Eh
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	-2950.73616978	Eh
Nuclear Repulsion	3329.29319442	Eh
Electronic Energy	-6280.02936420	Eh
One Electron Energy	-10689.84552574	Eh
Two Electron Energy	4409.81616154	Eh
Potential Energy	-5893.28760115	Eh
Kinetic Energy	2942.55143138	Eh
Virial Ratio	2.00278151
Dispersion correction	-0.024022547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.61584	6.95329	-2.66255
y	4.02554	-4.23271	-0.20716
z	9.09938	-6.92344	2.17594
μ [Debye]			8.75604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73616978	Eh
Final Single Point Energy	-2950.76019232
CPCM Dielectric	-0.03451789	Eh
Nuclear Repulsion	3329.29319442	Eh
Dispersion correction	-0.024022547	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License