tembotrione_CONF66_octanol

Title:	tembotrione_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376249
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16ClF3O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tembotrione_CONF66_octanol
Cl	0.863715	0.088957	-2.034160
S	-3.706331	1.786934	0.550765
F	-1.991911	-4.094602	-1.327126
F	-1.963998	-3.943796	0.823816
F	-0.262695	-3.300231	-0.332406
O	5.020855	1.723153	-0.481374
O	1.426655	-0.903094	1.107715
O	2.758633	2.694988	-0.366137
O	-1.762492	-1.342821	-1.549716
O	-4.341073	0.474825	0.450047
O	-3.948035	2.567585	1.760267
C	3.182577	0.515653	0.380897
C	5.124861	-1.396848	1.336566
C	5.452186	-0.516470	0.140568
C	3.652830	-1.655111	1.428925
C	4.520204	0.638983	0.030297
C	2.763490	-0.755123	0.993952
C	2.320118	1.612827	0.060546
C	0.830474	1.548393	0.198807
C	-1.346186	0.870953	-0.676488
C	-1.929612	1.616900	0.356507
C	0.046208	0.888450	-0.737798
C	0.214605	2.259314	1.212377
C	-1.165171	2.305934	1.285973
C	-2.100191	0.019530	-1.677946
C	-4.192331	2.788846	-0.832826
C	-2.203053	-1.940763	-0.362496
C	-1.600635	-3.323588	-0.306374
H	5.492295	-0.924908	2.255794
H	5.671154	-2.335681	1.241746
H	5.336898	-1.093193	-0.785884
H	6.483217	-0.162962	0.168666
H	3.310460	-2.565235	1.909567
H	0.810014	2.783665	1.948214
H	-1.631728	2.879460	2.073760
H	-3.179230	0.150727	-1.605180
H	-1.818240	0.312005	-2.690334
H	-3.675580	3.745396	-0.780813
H	-5.268797	2.946600	-0.753275
H	-3.965327	2.292584	-1.774041
H	-1.879889	-1.397242	0.533706
H	-3.294440	-2.033390	-0.322605
H	4.271807	2.394535	-0.541748
H	1.227685	-1.730559	1.562985

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.728601
S2	O10	1.461052
S2	C21	1.795377
S2	O11	1.459703
S2	C26	1.776048
F3	C28	1.337720
F4	C28	1.339410
F5	C28	1.338397
O6	H43	1.007706
O6	C16	1.299186
O7	C17	1.349802
O7	H44	0.965173
O8	C18	1.243152
O9	C27	1.400400
O9	C25	1.409427
C12	C18	1.431870
C12	C16	1.388300
C12	C17	1.471850
C13	C15	1.497366
C13	H29	1.096684
C13	C14	1.520730
C13	H30	1.090337
C14	H32	1.090313
C14	H31	1.097367
C14	C16	1.488564
C15	H33	1.084693
C15	C17	1.337948
C18	C19	1.497434
C19	C22	1.388462
C19	C23	1.382761
C20	C22	1.393853
C20	C21	1.401393
C20	C25	1.515375
C21	C24	1.386739
C23	H34	1.082087
C23	C24	1.382524
C24	H35	1.080378
C25	H36	1.089419
C25	H37	1.090856
C26	H40	1.087976
C26	H39	1.090868
C26	H38	1.088451
C27	H41	1.096826
C27	H42	1.096037
C27	C28	1.509391

Solvation input


CPCM Dielectric	-0.04363181Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90480311	Eh
Nuclear Repulsion	3294.38895123	Eh
Electronic Energy	-5561.29375434	Eh
One Electron Energy	-9675.69576684	Eh
Two Electron Energy	4114.40201250	Eh
Potential Energy	-4526.80798016	Eh
Kinetic Energy	2259.90317705	Eh
Virial Ratio	2.00309820
Dispersion correction	-0.027234038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.51810	-9.57873	0.93937
y	15.35906	-14.70989	0.64916
z	6.26721	-6.46033	-0.19312
μ [Debye]			2.94359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90480311	Eh
Final Single Point Energy	-2266.93203715
CPCM Dielectric	-0.04363181	Eh
Nuclear Repulsion	3294.38895123	Eh
Dispersion correction	-0.027234038	Eh

Report data

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