Temephos_CONF386_octanol

Title:	Temephos_CONF386_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392467
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_CONF386_octanol
S	0.136047	-3.302751	0.583505
S	-4.628488	1.451056	2.535939
S	3.812499	2.329491	-1.130412
P	-5.430216	0.867689	0.895998
P	5.277110	1.105006	-0.965562
O	-4.421041	0.372119	-0.263014
O	4.957002	-0.445022	-1.300149
O	-6.293272	1.930392	0.084712
O	-6.426535	-0.370390	0.964314
O	6.545225	1.345192	-1.896296
O	5.950697	0.963200	0.468708
C	-1.193321	-2.162449	0.324177
C	1.543864	-2.390224	0.018119
C	-3.360192	-0.474434	-0.022636
C	3.815951	-1.069953	-0.845389
C	-1.047911	-0.790436	0.510910
C	1.593180	-1.851430	-1.265895
C	-2.435326	-2.679671	-0.030114
C	2.644786	-2.271946	0.857180
C	-2.127712	0.056067	0.325096
C	2.721877	-1.173836	-1.692690
C	-3.526307	-1.838307	-0.189641
C	3.789987	-1.617647	0.424940
C	-5.859313	3.286941	-0.059707
C	-7.427610	-0.460951	1.984197
C	6.393645	1.668766	-3.283248
C	6.220371	2.115199	1.276766
H	-0.092873	-0.369475	0.796817
H	0.747301	-1.947556	-1.934393
H	-2.560318	-3.742688	-0.193627
H	2.615390	-2.684989	1.856981
H	-2.008677	1.123969	0.452380
H	2.759494	-0.746780	-2.686460
H	-4.488022	-2.244763	-0.474995
H	4.649320	-1.540378	1.077864
H	-4.948505	3.347679	-0.656040
H	-5.688483	3.751695	0.911352
H	-6.657471	3.816170	-0.573864
H	-8.170600	0.329651	1.876788
H	-7.912628	-1.425441	1.858723
H	-6.983429	-0.409071	2.978318
H	5.958940	0.835537	-3.836090
H	5.772628	2.554811	-3.415468
H	7.390459	1.869661	-3.666843
H	6.608089	1.746025	2.222519
H	6.967349	2.757029	0.809605
H	5.311250	2.687780	1.459502

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	1.770400
S1	C12	1.770525
S2	P4	1.916375
S3	P5	1.916148
P4	O6	1.614724
P4	O8	1.591348
P4	O9	1.590647
P5	O11	1.590899
P5	O10	1.591248
P5	O7	1.617716
O6	C14	1.378345
O7	C15	1.378166
O8	C24	1.431573
O9	C25	1.431962
O10	C26	1.432240
O11	C27	1.432754
C12	C16	1.392276
C12	C18	1.391265
C13	C19	1.389260
C13	C17	1.393350
C14	C22	1.384064
C14	C20	1.386130
C15	C23	1.383611
C15	C21	1.387699
C16	H28	1.082150
C16	C20	1.384581
C17	C21	1.383924
C17	H29	1.082424
C18	H30	1.082758
C18	C22	1.386933
C19	C23	1.387957
C19	H31	1.082160
C20	H32	1.082028
C21	H33	1.082299
C22	H34	1.082372
C23	H35	1.082004
C24	H36	1.090355
C24	H38	1.086967
C24	H37	1.090016
C25	H41	1.090076
C25	H40	1.086843
C25	H39	1.090240
C26	H42	1.090355
C26	H44	1.086804
C26	H43	1.090055
C27	H46	1.090028
C27	H45	1.086767
C27	H47	1.089836

Solvation input


CPCM Dielectric	-0.03000075Eh
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	-2950.73705257	Eh
Nuclear Repulsion	3285.88800646	Eh
Electronic Energy	-6236.62505903	Eh
One Electron Energy	-10603.75859552	Eh
Two Electron Energy	4367.13353648	Eh
Potential Energy	-5893.30190996	Eh
Kinetic Energy	2942.56485740	Eh
Virial Ratio	2.00277724
Dispersion correction	-0.023096916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47667	0.75689	0.28022
y	7.13533	-6.53989	0.59544
z	-1.43178	0.70909	-0.72270
μ [Debye]			2.48442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73705257	Eh
Final Single Point Energy	-2950.76014948
CPCM Dielectric	-0.03000075	Eh
Nuclear Repulsion	3285.88800646	Eh
Dispersion correction	-0.023096916	Eh

Report data

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