Temephos_CONF60_octanol

Title:	Temephos_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392369
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_CONF60_octanol
S	0.069779	-2.695197	0.780101
S	-5.257681	1.493556	1.959526
S	6.602696	-0.716129	0.285252
P	-5.996889	0.711236	0.374749
P	5.949887	0.708586	-0.815167
O	-4.940285	0.097940	-0.684023
O	4.381983	1.074217	-0.650914
O	-6.851771	1.656456	-0.579788
O	-6.975046	-0.532244	0.552905
O	6.607855	2.144482	-0.620058
O	6.033286	0.533482	-2.394491
C	-1.393656	-1.802870	0.336412
C	1.356245	-1.562868	0.343250
C	-3.780578	-0.543919	-0.311417
C	3.407205	0.163442	-0.330081
C	-1.406926	-0.754320	-0.577057
C	1.601074	-0.434324	1.120618
C	-2.590196	-2.221513	0.911776
C	2.150484	-1.822172	-0.766553
C	-2.596884	-0.114800	-0.886719
C	2.625564	0.432539	0.783681
C	-3.784930	-1.603339	0.583162
C	3.183101	-0.961540	-1.107316
C	-6.438549	3.003333	-0.836908
C	-7.973642	-0.538576	1.578662
C	6.876708	2.655482	0.690395
C	7.244739	0.093849	-3.020358
H	-0.493694	-0.415874	-1.047972
H	0.993119	-0.230066	1.992328
H	-2.601693	-3.034327	1.627621
H	1.961442	-2.693597	-1.379398
H	-2.601171	0.711525	-1.586267
H	2.821479	1.311246	1.384798
H	-4.704175	-1.959176	1.029553
H	3.784793	-1.163332	-1.984026
H	-5.424269	3.043126	-1.235916
H	-6.496031	3.607753	0.068113
H	-7.126427	3.401471	-1.578557
H	-8.521250	-1.471308	1.470662
H	-7.517527	-0.501442	2.567887
H	-8.667014	0.295500	1.466423
H	5.971161	2.696650	1.296908
H	7.626818	2.050067	1.198961
H	7.259296	3.664186	0.557216
H	8.057087	0.801019	-2.850825
H	7.538007	-0.891600	-2.658064
H	7.039459	0.037474	-4.086231

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	1.768616
S1	C12	1.770522
S2	P4	1.915717
S3	P5	1.914914
P4	O6	1.616645
P4	O8	1.592296
P4	O9	1.592097
P5	O11	1.591189
P5	O7	1.618329
P5	O10	1.591473
O6	C14	1.376858
O7	C15	1.372092
O8	C24	1.432111
O9	C25	1.431577
O10	C26	1.432023
O11	C27	1.432692
C12	C18	1.392126
C12	C16	1.390704
C13	C17	1.392068
C13	C19	1.389142
C14	C22	1.386601
C14	C20	1.384286
C15	C21	1.387026
C15	C23	1.385605
C16	H28	1.081804
C16	C20	1.385957
C17	H29	1.082224
C17	C21	1.383675
C18	H30	1.083159
C18	C22	1.384744
C19	C23	1.386761
C19	H31	1.081988
C20	H32	1.082681
C21	H33	1.082520
C22	H34	1.082080
C23	H35	1.082300
C24	H36	1.090667
C24	H38	1.087076
C24	H37	1.089812
C25	H40	1.089948
C25	H39	1.086981
C25	H41	1.090433
C26	H44	1.087011
C26	H42	1.090673
C26	H43	1.089877
C27	H47	1.086924
C27	H46	1.090125
C27	H45	1.090294

Solvation input


CPCM Dielectric	-0.03194963Eh
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	-2950.73655572	Eh
Nuclear Repulsion	3243.10291446	Eh
Electronic Energy	-6193.83947018	Eh
One Electron Energy	-10517.87154480	Eh
Two Electron Energy	4324.03207462	Eh
Potential Energy	-5893.31060187	Eh
Kinetic Energy	2942.57404615	Eh
Virial Ratio	2.00277394
Dispersion correction	-0.023134169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93469	0.87347	-0.06122
y	7.57622	-6.18887	1.38736
z	-2.97051	1.96095	-1.00955
μ [Debye]			4.36399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73655572	Eh
Final Single Point Energy	-2950.75968989
CPCM Dielectric	-0.03194963	Eh
Nuclear Repulsion	3243.10291446	Eh
Dispersion correction	-0.023134169	Eh

Report data

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