Temephos_CONF413_octanol

Title:	Temephos_CONF413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392456
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_CONF413_octanol
S	0.109316	-3.264122	0.554762
S	-5.293822	0.612903	2.705067
S	4.720587	1.884642	0.743763
P	-5.551052	0.896707	0.833555
P	5.509775	1.015778	-0.767911
O	-4.919174	-0.237575	-0.144886
O	4.567431	-0.019511	-1.578046
O	-4.967971	2.281544	0.320585
O	-7.037190	0.926057	0.265774
O	6.017948	1.940117	-1.959921
O	6.783557	0.095586	-0.515261
C	-1.350308	-2.290903	0.328622
C	1.401815	-2.233560	-0.074988
C	-3.727843	-0.886496	0.058425
C	3.537670	-0.749261	-1.036845
C	-1.385152	-0.919155	0.560972
C	1.278959	-1.521184	-1.265172
C	-2.520045	-2.952850	-0.030130
C	2.607901	-2.207192	0.615953
C	-2.565413	-0.211211	0.406486
C	2.336555	-0.760548	-1.732132
C	-3.712212	-2.255931	-0.147159
C	3.685388	-1.481075	0.129784
C	-5.068655	2.708023	-1.046730
C	-7.999178	-0.060015	0.656289
C	5.251865	3.070416	-2.390720
C	7.868498	0.553679	0.299438
H	-0.489647	-0.386319	0.853159
H	0.354853	-1.543116	-1.828161
H	-2.509226	-4.017777	-0.225297
H	2.717389	-2.752000	1.544996
H	-2.561855	0.860718	0.556660
H	2.235265	-0.190578	-2.646965
H	-4.621735	-2.775374	-0.420937
H	4.623055	-1.494824	0.669801
H	-4.382191	3.543032	-1.160848
H	-6.080121	3.043751	-1.272274
H	-4.781355	1.919056	-1.742063
H	-7.683519	-1.062256	0.364363
H	-8.170697	-0.032045	1.732423
H	-8.923438	0.185848	0.139648
H	4.235879	2.785815	-2.667144
H	5.215849	3.834803	-1.614839
H	5.757307	3.470296	-3.266202
H	8.603770	-0.246844	0.314106
H	8.326943	1.450998	-0.117185
H	7.535920	0.754147	1.318014

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	1.768954
S1	C12	1.768841
S2	P4	1.910306
S3	P5	1.913871
P4	O9	1.591177
P4	O8	1.587733
P4	O6	1.625796
P5	O7	1.617453
P5	O11	1.591573
P5	O10	1.591707
O6	C14	1.371752
O7	C15	1.373259
O8	C24	1.435818
O9	C25	1.431873
O10	C26	1.431798
O11	C27	1.432020
C12	C16	1.391723
C12	C18	1.391101
C13	C19	1.390230
C13	C17	1.392520
C14	C20	1.388668
C14	C22	1.384869
C15	C21	1.387886
C15	C23	1.385062
C16	H28	1.082228
C16	C20	1.384943
C17	H29	1.082317
C17	C21	1.383882
C18	C22	1.385877
C18	H30	1.082717
C19	C23	1.387294
C19	H31	1.082555
C20	H32	1.082403
C21	H33	1.082610
C22	H34	1.082593
C23	H35	1.082140
C24	H36	1.086966
C24	H38	1.090183
C24	H37	1.089333
C25	H40	1.090076
C25	H41	1.087025
C25	H39	1.090573
C26	H44	1.087127
C26	H43	1.089760
C26	H42	1.090704
C27	H47	1.090088
C27	H46	1.090380
C27	H45	1.087050

Solvation input


CPCM Dielectric	-0.03354773Eh
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	-2950.73575539	Eh
Nuclear Repulsion	3268.64327708	Eh
Electronic Energy	-6219.37903247	Eh
One Electron Energy	-10568.68604095	Eh
Two Electron Energy	4349.30700848	Eh
Potential Energy	-5893.28027829	Eh
Kinetic Energy	2942.54452290	Eh
Virial Ratio	2.00278372
Dispersion correction	-0.023342035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00465	0.03698	0.04162
y	6.17782	-5.59918	0.57864
z	-9.36587	6.71576	-2.65011
μ [Debye]			6.89555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73575539	Eh
Final Single Point Energy	-2950.75909743
CPCM Dielectric	-0.03354773	Eh
Nuclear Repulsion	3268.64327708	Eh
Dispersion correction	-0.023342035	Eh

Report data

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