Temephos_CONF241_octanol

Title:	Temephos_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392508
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_CONF241_octanol
S	0.053013	-2.454726	0.969873
S	-6.622464	-0.848336	1.248979
S	6.706784	-0.992379	-0.299935
P	-6.103615	0.613077	0.123375
P	6.080307	0.812704	-0.425049
O	-4.822903	0.364850	-0.830232
O	4.513627	1.010621	-0.768977
O	-5.677383	1.972970	0.832416
O	-7.165308	1.124261	-0.947198
O	6.196246	1.738186	0.864116
O	6.739767	1.729859	-1.546075
C	-1.377651	-1.572205	0.413815
C	1.366400	-1.386545	0.452910
C	-3.691177	-0.284008	-0.384208
C	3.501479	0.195877	-0.327544
C	-2.418422	-2.295265	-0.158361
C	1.495516	-0.992427	-0.876601
C	-1.504899	-0.196333	0.583573
C	2.314871	-0.982075	1.383038
C	-3.585191	-1.654037	-0.546752
C	2.556580	-0.195695	-1.265898
C	-2.658727	0.451908	0.177124
C	3.390771	-0.195032	0.996891
C	-6.402329	2.472463	1.961826
C	-7.973705	0.199233	-1.682945
C	7.417950	1.821029	1.606235
C	7.090091	1.198317	-2.828286
H	-2.323974	-3.363022	-0.310076
H	0.769234	-1.306644	-1.615048
H	-0.705023	0.379258	1.031271
H	2.218437	-1.269358	2.421961
H	-4.392895	-2.217096	-0.995350
H	2.657386	0.113808	-2.298366
H	-2.750856	1.523748	0.296471
H	4.107168	0.124813	1.741996
H	-5.904266	3.388981	2.268018
H	-6.382824	1.760017	2.786622
H	-7.436649	2.697483	1.700532
H	-8.602441	0.793742	-2.340978
H	-7.361546	-0.472198	-2.286273
H	-8.604329	-0.387425	-1.014896
H	8.222803	2.234031	0.997500
H	7.227149	2.487700	2.443467
H	7.714184	0.843121	1.986412
H	7.467422	2.031919	-3.415182
H	7.868269	0.440669	-2.737472
H	6.224154	0.770090	-3.334008

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	1.770098
S1	C12	1.770549
S2	P4	1.916225
S3	P5	1.914798
P4	O6	1.615923
P4	O8	1.591767
P4	O9	1.592051
P5	O10	1.591196
P5	O11	1.591465
P5	O7	1.616151
O6	C14	1.378680
O7	C15	1.372266
O8	C24	1.431994
O9	C25	1.431959
O10	C26	1.431839
O11	C27	1.431548
C12	C18	1.392133
C12	C16	1.390469
C13	C19	1.388644
C13	C17	1.392695
C14	C20	1.383703
C14	C22	1.386585
C15	C21	1.388046
C15	C23	1.385350
C16	H28	1.082609
C16	C20	1.386856
C17	C21	1.382820
C17	H29	1.082369
C18	C22	1.384462
C18	H30	1.082377
C19	C23	1.387843
C19	H31	1.082216
C20	H32	1.081971
C21	H33	1.082564
C22	H34	1.082392
C23	H35	1.081992
C24	H37	1.090068
C24	H38	1.090287
C24	H36	1.087118
C25	H40	1.090671
C25	H41	1.090020
C25	H39	1.087087
C26	H42	1.090375
C26	H44	1.090226
C26	H43	1.087112
C27	H46	1.089880
C27	H45	1.087068
C27	H47	1.090404

Solvation input


CPCM Dielectric	-0.03118857Eh
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	-2950.73669585	Eh
Nuclear Repulsion	3232.35290741	Eh
Electronic Energy	-6183.08960325	Eh
One Electron Energy	-10496.41860273	Eh
Two Electron Energy	4313.32899948	Eh
Potential Energy	-5893.31232866	Eh
Kinetic Energy	2942.57563281	Eh
Virial Ratio	2.00277344
Dispersion correction	-0.022930150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22488	-0.07574	0.14914
y	8.77360	-6.82984	1.94377
z	-2.51888	1.69469	-0.82419
μ [Debye]			5.37983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73669585	Eh
Final Single Point Energy	-2950.759626
CPCM Dielectric	-0.03118857	Eh
Nuclear Repulsion	3232.35290741	Eh
Dispersion correction	-0.022930150	Eh

Report data

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