Temephos_CONF159_octanol

Title:	Temephos_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392557
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_CONF159_octanol
S	0.071935	-3.530055	0.335271
S	-3.941575	1.572663	2.593156
S	3.557579	1.632608	-2.220253
P	-5.122781	1.065899	1.179046
P	5.013429	1.166670	-1.066715
O	-4.438513	0.274331	-0.065094
O	4.972248	-0.324309	-0.441135
O	-5.882750	2.213954	0.378913
O	-6.319318	0.147474	1.671192
O	6.481316	1.199211	-1.683450
O	5.214026	2.019754	0.260817
C	-1.240144	-2.346870	0.225549
C	1.508091	-2.523847	0.100699
C	-3.390154	-0.603829	0.068375
C	3.807238	-1.032531	-0.261686
C	-2.380415	-2.566989	0.990556
C	2.420618	-2.877673	-0.884931
C	-1.192269	-1.251996	-0.632415
C	1.762403	-1.423076	0.915341
C	-3.463356	-1.705571	0.904816
C	3.577510	-2.133963	-1.065490
C	-2.257379	-0.370506	-0.695210
C	2.904498	-0.665582	0.726115
C	-5.171975	3.350858	-0.122963
C	-7.313800	-0.389176	0.786055
C	6.741867	0.658039	-2.982574
C	5.204417	3.450965	0.220847
H	-2.432618	-3.409867	1.668019
H	2.226919	-3.725148	-1.529288
H	-0.321526	-1.068691	-1.248079
H	1.064708	-1.146130	1.695018
H	-4.347530	-1.901237	1.498123
H	4.287648	-2.404563	-1.836205
H	-2.212580	0.490022	-1.350467
H	3.098938	0.190731	1.359344
H	-4.635053	3.861220	0.677203
H	-5.915004	4.025235	-0.540826
H	-4.469336	3.062882	-0.905579
H	-7.887426	-1.106064	1.367535
H	-7.980617	0.394693	0.428776
H	-6.865388	-0.903655	-0.063786
H	6.470866	-0.397294	-3.036850
H	6.202669	1.210739	-3.751847
H	7.811038	0.757707	-3.151734
H	4.270260	3.826248	-0.197068
H	5.298509	3.790762	1.248979
H	6.043462	3.834130	-0.360270

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	1.769187
S1	C12	1.770174
S2	P4	1.910959
S3	P5	1.915006
P4	O8	1.592418
P4	O9	1.586636
P4	O6	1.625634
P5	O11	1.590702
P5	O10	1.592518
P5	O7	1.617425
O6	C14	1.374058
O7	C15	1.375147
O8	C24	1.431653
O9	C25	1.435429
O10	C26	1.431250
O11	C27	1.431801
C12	C18	1.391813
C12	C16	1.390650
C13	C19	1.392843
C13	C17	1.389016
C14	C22	1.385886
C14	C20	1.385217
C15	C23	1.387567
C15	C21	1.382761
C16	C20	1.386418
C16	H28	1.082647
C17	C21	1.387121
C17	H29	1.082095
C18	C22	1.383990
C18	H30	1.082052
C19	C23	1.383468
C19	H31	1.082300
C20	H32	1.082618
C21	H33	1.082369
C22	H34	1.082533
C23	H35	1.082616
C24	H38	1.090468
C24	H37	1.086962
C24	H36	1.090422
C25	H39	1.086782
C25	H41	1.089950
C25	H40	1.089378
C26	H44	1.087049
C26	H43	1.089951
C26	H42	1.090924
C27	H45	1.090018
C27	H47	1.090188
C27	H46	1.086909

Solvation input


CPCM Dielectric	-0.03322862Eh
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	-2950.73663696	Eh
Nuclear Repulsion	3314.34591944	Eh
Electronic Energy	-6265.08255640	Eh
One Electron Energy	-10660.39758805	Eh
Two Electron Energy	4395.31503165	Eh
Potential Energy	-5893.30887072	Eh
Kinetic Energy	2942.57223376	Eh
Virial Ratio	2.00277458
Dispersion correction	-0.023931837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34771	0.51632	0.16861
y	6.63025	-6.14621	0.48404
z	-7.63452	5.84367	-1.79085
μ [Debye]			4.73476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73663696	Eh
Final Single Point Energy	-2950.76056879
CPCM Dielectric	-0.03322862	Eh
Nuclear Repulsion	3314.34591944	Eh
Dispersion correction	-0.023931837	Eh

Report data

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