Temephos_CONF790_octanol

Title:	Temephos_CONF790_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392286
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_CONF790_octanol
S	-0.222651	-3.205812	-0.279284
S	-5.027911	2.246775	-1.137088
S	4.942021	1.229701	-2.419314
P	-5.449682	1.299383	0.469484
P	5.465693	0.768897	-0.634001
O	-4.228211	0.811269	1.409643
O	5.148903	-0.742276	-0.150199
O	-6.229038	-0.083060	0.295716
O	-6.274861	2.187730	1.495725
O	7.016636	0.852623	-0.290331
O	4.808570	1.596035	0.555635
C	-1.362201	-1.953670	0.239771
C	1.343500	-2.380416	-0.241704
C	-3.290443	-0.109662	0.988224
C	3.871719	-1.260296	-0.196802
C	-2.459484	-2.353059	0.997374
C	2.161090	-2.455053	-1.363350
C	-1.237508	-0.619268	-0.136102
C	1.803956	-1.743194	0.907837
C	-3.433934	-1.435683	1.359420
C	3.433531	-1.901384	-1.341909
C	-2.194001	0.306811	0.248323
C	3.061820	-1.166233	0.926595
C	-7.256993	-0.238326	-0.686885
C	-6.679781	1.698588	2.783979
C	8.017956	0.469844	-1.238792
C	4.531342	2.994627	0.418927
H	-2.561108	-3.383614	1.313739
H	1.809263	-2.942362	-2.263335
H	-0.393873	-0.289958	-0.728802
H	1.183249	-1.692069	1.793026
H	-4.283063	-1.751131	1.951815
H	4.073493	-1.969781	-2.211427
H	-2.084979	1.346437	-0.030784
H	3.421332	-0.673082	1.820328
H	-7.615315	-1.260841	-0.600939
H	-6.865005	-0.077706	-1.690837
H	-8.085768	0.446525	-0.506721
H	-7.408480	2.408060	3.167797
H	-7.146716	0.715900	2.717643
H	-5.831904	1.654545	3.466376
H	7.970054	-0.597346	-1.454314
H	7.916659	1.032815	-2.166241
H	8.978276	0.698863	-0.784140
H	5.439416	3.562713	0.216400
H	3.806836	3.173265	-0.374644
H	4.112860	3.319537	1.367659

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	1.770740
S1	C12	1.770834
S2	P4	1.912202
S3	P5	1.916746
P4	O6	1.616832
P4	O9	1.588475
P4	O8	1.596477
P5	O11	1.590975
P5	O10	1.590768
P5	O7	1.618043
O6	C14	1.380260
O7	C15	1.379027
O8	C24	1.430491
O9	C25	1.436252
O10	C26	1.431342
O11	C27	1.432342
C12	C18	1.391926
C12	C16	1.391942
C13	C17	1.390005
C13	C19	1.392665
C14	C20	1.384452
C14	C22	1.386755
C15	C23	1.388094
C15	C21	1.383572
C16	H28	1.082801
C16	C20	1.386437
C17	C21	1.387846
C17	H29	1.082232
C18	H30	1.082339
C18	C22	1.385743
C19	C23	1.384001
C19	H31	1.082336
C20	H32	1.082340
C21	H33	1.081800
C22	H34	1.081947
C23	H35	1.082222
C24	H37	1.089666
C24	H36	1.086885
C24	H38	1.090114
C25	H41	1.089266
C25	H39	1.087046
C25	H40	1.090002
C26	H42	1.089788
C26	H43	1.089660
C26	H44	1.086910
C27	H46	1.089300
C27	H47	1.086640
C27	H45	1.090109

Solvation input


CPCM Dielectric	-0.03168027Eh
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	-2950.73576015	Eh
Nuclear Repulsion	3279.55162184	Eh
Electronic Energy	-6230.28738199	Eh
One Electron Energy	-10590.71935606	Eh
Two Electron Energy	4360.43197407	Eh
Potential Energy	-5893.28745827	Eh
Kinetic Energy	2942.55169813	Eh
Virial Ratio	2.00278128
Dispersion correction	-0.023283011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.15009	2.79018	-0.35991
y	1.53753	-2.11858	-0.58105
z	5.94495	-4.05154	1.89342
μ [Debye]			5.11666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73576015	Eh
Final Single Point Energy	-2950.75904316
CPCM Dielectric	-0.03168027	Eh
Nuclear Repulsion	3279.55162184	Eh
Dispersion correction	-0.023283011	Eh

Report data

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