Temephos_CONF217_octanol

Title:	Temephos_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392524
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_CONF217_octanol
S	-0.131803	-2.650805	-1.380788
S	-5.111047	2.248872	-0.187746
S	5.292088	1.781816	-1.882588
P	-5.753794	0.869494	0.974043
P	5.875586	0.634561	-0.462805
O	-4.673229	-0.208131	1.507859
O	4.738549	0.090111	0.551519
O	-6.863751	-0.118676	0.405966
O	-6.390044	1.329490	2.358142
O	6.570257	-0.734368	-0.878839
O	6.913196	1.238058	0.581706
C	-1.459600	-1.865106	-0.515103
C	1.292465	-1.797124	-0.769420
C	-3.634572	-0.739139	0.786722
C	3.600237	-0.533496	0.084115
C	-2.636205	-1.607408	-1.206876
C	1.332032	-0.408774	-0.668834
C	-1.384545	-1.565993	0.843007
C	2.416728	-2.544664	-0.437358
C	-3.734234	-1.060793	-0.557438
C	2.481272	0.224675	-0.228499
C	-2.460479	-0.983434	1.486276
C	3.581098	-1.912910	-0.025234
C	-7.988225	0.378719	-0.327731
C	-5.869734	2.450470	3.081248
C	7.478084	-0.801816	-1.984378
C	6.764311	2.566656	1.095395
H	-2.709717	-1.829170	-2.263969
H	0.466365	0.186674	-0.928734
H	-0.483113	-1.772630	1.405176
H	2.391493	-3.625449	-0.493467
H	-4.645504	-0.895744	-1.116637
H	2.506887	1.302206	-0.135786
H	-2.396229	-0.736299	2.538288
H	4.453313	-2.497748	0.236047
H	-8.583467	1.066167	0.274193
H	-8.595819	-0.485042	-0.585535
H	-7.668981	0.878962	-1.242175
H	-6.475051	2.545133	3.979142
H	-4.829380	2.292286	3.367062
H	-5.949640	3.366060	2.495379
H	8.341666	-0.154573	-1.828939
H	7.812548	-1.834262	-2.045773
H	6.981604	-0.528063	-2.915240
H	5.834509	2.673267	1.655483
H	7.603770	2.735485	1.765181
H	6.790498	3.304019	0.292747

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	1.769486
S1	C12	1.769118
S2	P4	1.914565
S3	P5	1.916363
P4	O6	1.616742
P4	O9	1.591270
P4	O8	1.590973
P5	O7	1.618064
P5	O11	1.591178
P5	O10	1.590478
O6	C14	1.371429
O7	C15	1.379531
O8	C24	1.431836
O9	C25	1.431852
O10	C26	1.432102
O11	C27	1.432207
C12	C18	1.392683
C12	C16	1.389013
C13	C17	1.392551
C13	C19	1.390341
C14	C22	1.388362
C14	C20	1.385698
C15	C23	1.383874
C15	C21	1.387312
C16	C20	1.387885
C16	H28	1.082602
C17	C21	1.384162
C17	H29	1.082352
C18	H30	1.082272
C18	C22	1.382318
C19	C23	1.387342
C19	H31	1.082535
C20	H32	1.081831
C21	H33	1.081816
C22	H34	1.082559
C23	H35	1.082156
C24	H38	1.090123
C24	H36	1.090509
C24	H37	1.087068
C25	H41	1.089923
C25	H40	1.090435
C25	H39	1.087007
C26	H42	1.090348
C26	H44	1.089925
C26	H43	1.087005
C27	H47	1.090245
C27	H46	1.087110
C27	H45	1.090686

Solvation input


CPCM Dielectric	-0.03037028Eh
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	-2950.73590106	Eh
Nuclear Repulsion	3249.51708464	Eh
Electronic Energy	-6200.25298570	Eh
One Electron Energy	-10530.81579617	Eh
Two Electron Energy	4330.56281047	Eh
Potential Energy	-5893.30314142	Eh
Kinetic Energy	2942.56724036	Eh
Virial Ratio	2.00277603
Dispersion correction	-0.022843318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38678	-0.41030	-0.02352
y	4.26456	-4.12584	0.13872
z	4.25212	-2.92780	1.32433
μ [Debye]			3.38511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73590106	Eh
Final Single Point Energy	-2950.75874438
CPCM Dielectric	-0.03037028	Eh
Nuclear Repulsion	3249.51708464	Eh
Dispersion correction	-0.022843318	Eh

Report data

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