Temephos_CONF67_octanol

Title:	Temephos_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392335
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_CONF67_octanol
S	0.047299	-2.990911	0.601683
S	-5.565336	0.877399	2.397462
S	6.518401	-0.992276	-0.726294
P	-5.737126	1.012110	0.495048
P	5.796215	0.779209	-0.658572
O	-5.062981	-0.172983	-0.370345
O	4.207661	0.913422	-0.937248
O	-5.105737	2.285651	-0.222505
O	-7.208451	1.004963	-0.111102
O	5.915416	1.575884	0.713855
O	6.360544	1.845427	-1.696975
C	-1.447071	-2.085046	0.314228
C	1.287662	-1.814566	0.144331
C	-3.857039	-0.771158	-0.094416
C	3.272806	-0.014521	-0.549247
C	-1.526406	-0.703681	0.453071
C	2.186436	-1.362344	1.101330
C	-2.590652	-2.803627	-0.021963
C	1.395184	-1.364725	-1.168972
C	-2.723590	-0.042019	0.234466
C	3.186649	-0.463946	0.758386
C	-3.797706	-2.150131	-0.210007
C	2.382375	-0.460276	-1.516090
C	-5.298085	3.600168	0.313871
C	-8.228447	0.154042	0.422386
C	7.122031	1.533389	1.485481
C	6.598636	1.489209	-3.063420
H	-0.653507	-0.123857	0.722605
H	2.105995	-1.699353	2.126414
H	-2.548636	-3.878797	-0.144595
H	0.707161	-1.718131	-1.926036
H	-2.749125	1.036534	0.315828
H	3.865884	-0.107308	1.521362
H	-4.685323	-2.712283	-0.470780
H	2.466940	-0.106297	-2.535451
H	-4.873311	3.681071	1.314518
H	-6.355103	3.865688	0.344620
H	-4.779353	4.284874	-0.352151
H	-8.456627	0.417885	1.454825
H	-9.112034	0.309284	-0.191224
H	-7.939541	-0.896238	0.370673
H	7.361005	0.512196	1.782595
H	7.961003	1.957162	0.932805
H	6.941405	2.132713	2.373772
H	5.685569	1.145350	-3.550327
H	6.949085	2.389768	-3.561117
H	7.363206	0.715838	-3.137649

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	1.769593
S1	C12	1.770978
S2	P4	1.914899
S3	P5	1.914236
P4	O9	1.591310
P4	O8	1.592307
P4	O6	1.614875
P5	O7	1.618387
P5	O10	1.591369
P5	O11	1.591719
O6	C14	1.374135
O7	C15	1.373163
O8	C24	1.432708
O9	C25	1.431457
O10	C26	1.432876
O11	C27	1.432044
C12	C18	1.391819
C12	C16	1.390590
C13	C17	1.388577
C13	C19	1.392366
C14	C22	1.385081
C14	C20	1.387268
C15	C21	1.385392
C15	C23	1.387930
C16	H28	1.082034
C16	C20	1.385220
C17	C21	1.387500
C17	H29	1.082055
C18	C22	1.385423
C18	H30	1.082956
C19	C23	1.383136
C19	H31	1.082320
C20	H32	1.081919
C21	H33	1.081981
C22	H34	1.082535
C23	H35	1.082381
C24	H38	1.086964
C24	H36	1.090079
C24	H37	1.090291
C25	H39	1.089775
C25	H40	1.086896
C25	H41	1.090518
C26	H42	1.090055
C26	H44	1.086681
C26	H43	1.090371
C27	H46	1.086979
C27	H47	1.090037
C27	H45	1.090417

Solvation input


CPCM Dielectric	-0.03179260Eh
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	-2950.73641403	Eh
Nuclear Repulsion	3250.20139211	Eh
Electronic Energy	-6200.93780615	Eh
One Electron Energy	-10532.03130035	Eh
Two Electron Energy	4331.09349421	Eh
Potential Energy	-5893.30668674	Eh
Kinetic Energy	2942.57027271	Eh
Virial Ratio	2.00277517
Dispersion correction	-0.023012391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58985	0.46611	-0.12374
y	9.14026	-7.43989	1.70036
z	-2.63988	1.73211	-0.90777
μ [Debye]			4.90941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73641403	Eh
Final Single Point Energy	-2950.75942643
CPCM Dielectric	-0.0317926	Eh
Nuclear Repulsion	3250.20139211	Eh
Dispersion correction	-0.023012391	Eh

Report data

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