Temephos_CONF701_octanol

Title:	Temephos_CONF701_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392318
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_CONF701_octanol
S	-0.110887	-2.680430	-1.103748
S	-6.526977	-0.355193	-0.819321
S	4.851595	2.014071	-1.623723
P	-5.976680	0.592432	0.745540
P	5.835195	0.915396	-0.408294
O	-4.382113	0.906176	0.847050
O	4.939385	-0.070327	0.526237
O	-6.359093	-0.151501	2.095045
O	-6.548389	2.056714	0.991087
O	6.896429	-0.018684	-1.133139
O	6.714184	1.618937	0.717353
C	-1.371629	-1.593873	-0.500929
C	1.370883	-1.842941	-0.615067
C	-3.411317	0.045344	0.398117
C	3.769361	-0.657172	0.108602
C	-1.499872	-0.300165	-1.000899
C	1.450608	-1.077154	0.543946
C	-2.273434	-2.058187	0.448316
C	2.505392	-2.015043	-1.401708
C	-2.516076	0.522745	-0.549190
C	2.643875	-0.469061	0.894581
C	-3.301747	-1.242212	0.897757
C	3.710700	-1.435263	-1.036349
C	-6.044718	0.374799	3.394006
C	-6.544127	3.037745	-0.051116
C	7.749339	-0.935713	-0.431731
C	6.198193	2.712639	1.482056
H	-0.807809	0.068287	-1.747581
H	0.583388	-0.938462	1.176181
H	-2.174021	-3.057627	0.851273
H	2.458021	-2.600329	-2.311353
H	-2.620408	1.528242	-0.936746
H	2.702835	0.140433	1.787252
H	-3.991591	-1.611649	1.646206
H	4.587244	-1.593384	-1.651941
H	-6.694907	1.214009	3.638715
H	-5.002527	0.685754	3.465837
H	-6.220703	-0.430687	4.102404
H	-6.984377	3.938567	0.368375
H	-5.529818	3.258656	-0.385737
H	-7.142623	2.706545	-0.899979
H	8.539578	-0.403241	0.095975
H	7.189993	-1.553664	0.270796
H	8.196233	-1.578438	-1.186260
H	5.934029	3.548947	0.835245
H	5.325604	2.415087	2.065014
H	6.991394	3.018928	2.158880

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	1.770830
S1	C12	1.770160
S2	P4	1.910395
S3	P5	1.910974
P4	O6	1.628307
P4	O9	1.590995
P4	O8	1.587715
P5	O11	1.592066
P5	O10	1.588749
P5	O7	1.627106
O6	C14	1.372959
O7	C15	1.373959
O8	C24	1.436358
O9	C25	1.431303
O10	C26	1.435399
O11	C27	1.430804
C12	C18	1.389211
C12	C16	1.392874
C13	C17	1.391437
C13	C19	1.391235
C14	C22	1.385441
C14	C20	1.388077
C15	C21	1.385593
C15	C23	1.385561
C16	H28	1.082701
C16	C20	1.383435
C17	C21	1.384416
C17	H29	1.082140
C18	C22	1.387530
C18	H30	1.082191
C19	C23	1.386506
C19	H31	1.082709
C20	H32	1.082640
C21	H33	1.082507
C22	H34	1.082841
C23	H35	1.082721
C24	H36	1.089450
C24	H37	1.089961
C24	H38	1.087017
C25	H39	1.086864
C25	H40	1.090686
C25	H41	1.090165
C26	H43	1.090081
C26	H44	1.087255
C26	H42	1.089256
C27	H45	1.089751
C27	H47	1.086771
C27	H46	1.090774

Solvation input


CPCM Dielectric	-0.03592952Eh
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	-2950.73656083	Eh
Nuclear Repulsion	3260.98491146	Eh
Electronic Energy	-6211.72147228	Eh
One Electron Energy	-10553.17178032	Eh
Two Electron Energy	4341.45030804	Eh
Potential Energy	-5893.27658495	Eh
Kinetic Energy	2942.54002412	Eh
Virial Ratio	2.00278553
Dispersion correction	-0.024052694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.45555	-4.18313	1.27242
y	6.63518	-5.61193	1.02325
z	12.16509	-9.10240	3.06269
μ [Debye]			8.82197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73656083	Eh
Final Single Point Energy	-2950.76061352
CPCM Dielectric	-0.03592952	Eh
Nuclear Repulsion	3260.98491146	Eh
Dispersion correction	-0.024052694	Eh

Report data

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