Temephos_CONF85_octanol

Title:	Temephos_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392269
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_CONF85_octanol
S	-0.123486	-3.958736	-0.412730
S	-2.729634	1.935375	1.850445
S	3.660941	1.342845	-2.712008
P	-4.391136	1.352107	1.097772
P	4.451614	1.180445	-0.973624
O	-4.545910	-0.239087	0.849701
O	4.538307	-0.312823	-0.357387
O	-4.791331	1.900025	-0.341940
O	-5.713499	1.652267	1.930809
O	5.967893	1.635871	-0.814125
O	3.740450	1.952753	0.222959
C	-1.440162	-2.827394	-0.049332
C	1.262617	-2.850981	-0.384713
C	-3.500559	-1.074501	0.536399
C	3.444280	-1.152465	-0.368917
C	-1.669288	-1.719889	-0.861081
C	1.455798	-1.971272	0.677010
C	-2.265061	-3.061305	1.043704
C	2.185381	-2.891617	-1.423249
C	-2.692583	-0.836453	-0.567456
C	2.537674	-1.108604	0.680011
C	-3.299890	-2.185069	1.338160
C	3.283762	-2.043595	-1.415281
C	-4.641360	3.283493	-0.677263
C	-5.757403	1.439212	3.345391
C	6.939454	1.353261	-1.826354
C	3.182403	3.258315	0.036643
H	-1.041778	-1.536471	-1.723779
H	0.755621	-1.945361	1.502147
H	-2.092976	-3.916680	1.684061
H	2.043184	-3.569493	-2.255032
H	-2.865457	0.017722	-1.209341
H	2.683009	-0.420880	1.502820
H	-3.936922	-2.358829	2.196009
H	3.999506	-2.069239	-2.226478
H	-3.616874	3.619373	-0.514921
H	-5.324505	3.904838	-0.097601
H	-4.884171	3.374970	-1.732907
H	-5.592797	0.389894	3.593746
H	-5.017069	2.053579	3.857991
H	-6.752711	1.729348	3.672199
H	7.102813	0.279891	-1.927979
H	6.637421	1.766909	-2.788683
H	7.865231	1.826338	-1.508588
H	2.721013	3.534775	0.981325
H	3.954794	3.986936	-0.211072
H	2.423695	3.252778	-0.745774

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	1.774595
S1	C12	1.773592
S2	P4	1.915021
S3	P5	1.916642
P4	O9	1.591443
P4	O8	1.591584
P4	O6	1.617836
P5	O10	1.591212
P5	O11	1.591862
P5	O7	1.617749
O6	C14	1.374348
O7	C15	1.379140
O8	C24	1.431404
O9	C25	1.431210
O10	C26	1.431226
O11	C27	1.431999
C12	C16	1.392122
C12	C18	1.389209
C13	C19	1.389857
C13	C17	1.392287
C14	C22	1.384359
C14	C20	1.388520
C15	C21	1.387122
C15	C23	1.383747
C16	H28	1.082432
C16	C20	1.383404
C17	C21	1.383713
C17	H29	1.082483
C18	C22	1.387575
C18	H30	1.082283
C19	C23	1.387676
C19	H31	1.082404
C20	H32	1.082366
C21	H33	1.082174
C22	H34	1.082547
C23	H35	1.082122
C24	H36	1.090294
C24	H37	1.090305
C24	H38	1.087065
C25	H39	1.090800
C25	H41	1.087024
C25	H40	1.090092
C26	H42	1.090476
C26	H43	1.090140
C26	H44	1.087125
C27	H46	1.090339
C27	H45	1.087076
C27	H47	1.089883

Solvation input


CPCM Dielectric	-0.03031212Eh
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	-2950.73624169	Eh
Nuclear Repulsion	3374.57350447	Eh
Electronic Energy	-6325.30974616	Eh
One Electron Energy	-10781.14786785	Eh
Two Electron Energy	4455.83812169	Eh
Potential Energy	-5893.30123204	Eh
Kinetic Energy	2942.56499035	Eh
Virial Ratio	2.00277691
Dispersion correction	-0.023666660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.05217	0.65312	-0.39905
y	10.79580	-9.52370	1.27210
z	2.23715	-1.62216	0.61500
μ [Debye]			3.73194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73624169	Eh
Final Single Point Energy	-2950.75990835
CPCM Dielectric	-0.03031212	Eh
Nuclear Repulsion	3374.57350447	Eh
Dispersion correction	-0.023666660	Eh

Report data

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