tembotrione_CONF52_octanol

Title:	tembotrione_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376260
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_CONF52_octanol
Cl	1.082591	-0.927884	-1.609467
S	-3.192623	1.712936	0.761707
F	-2.289536	-4.119681	-0.177866
F	-2.913857	-3.337339	-2.082516
F	-4.359205	-4.253552	-0.779581
O	5.360858	1.451764	-1.291248
O	2.176763	-0.212365	1.743345
O	2.955149	1.813650	-1.732608
O	-2.425453	-1.384031	0.102621
O	-3.366351	3.133128	1.059109
O	-4.078532	1.128725	-0.240168
C	3.695591	0.842305	0.266433
C	5.796956	0.602127	2.193601
C	6.125341	0.449038	0.715164
C	4.418212	0.088851	2.483507
C	5.017043	0.950871	-0.142760
C	3.445935	0.215772	1.573992
C	2.686266	1.332498	-0.619823
C	1.236760	1.348398	-0.242526
C	-1.005288	0.407834	-0.472962
C	-1.469649	1.483487	0.300067
C	0.366131	0.374491	-0.716315
C	0.739038	2.396365	0.505439
C	-0.615275	2.464597	0.778745
C	-1.913041	-0.668531	-1.005507
C	-3.349934	0.826961	2.292922
C	-3.579791	-2.133258	-0.134999
C	-3.277592	-3.464627	-0.797041
H	5.896607	1.654144	2.486900
H	6.535825	0.053862	2.778278
H	6.257587	-0.612922	0.471528
H	7.055439	0.953805	0.451075
H	4.214919	-0.377060	3.441488
H	1.404078	3.163165	0.880980
H	-0.991058	3.290335	1.366381
H	-2.714432	-0.224038	-1.598309
H	-1.355666	-1.324449	-1.671750
H	-3.097352	-0.219695	2.153216
H	-4.387389	0.923758	2.616537
H	-2.690997	1.277575	3.033329
H	-4.037645	-2.337773	0.835631
H	-4.315912	-1.597690	-0.745099
H	4.510983	1.709228	-1.768362
H	2.066156	-0.569623	2.632803

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	1.734133
S2	O10	1.461361
S2	C21	1.798443
S2	O11	1.459415
S2	C26	1.776040
F3	C28	1.337433
F4	C28	1.341995
F5	C28	1.338878
O6	C16	1.299280
O6	H43	1.008074
O7	C17	1.350103
O7	H44	0.964885
O8	C18	1.241811
O9	C27	1.396532
O9	C25	1.415081
C12	C16	1.387610
C12	C18	1.429852
C12	C17	1.471252
C13	C15	1.499477
C13	H30	1.090123
C13	C14	1.522186
C13	H29	1.096674
C14	H31	1.097546
C14	C16	1.488689
C14	H32	1.090695
C15	H33	1.084495
C15	C17	1.337404
C18	C19	1.497890
C19	C22	1.389592
C19	C23	1.380367
C20	C22	1.393242
C20	C21	1.403650
C20	C25	1.505384
C21	C24	1.386241
C23	H34	1.082262
C23	C24	1.383299
C24	H35	1.080913
C25	H36	1.091428
C25	H37	1.088474
C26	H38	1.085728
C26	H40	1.088785
C26	H39	1.091059
C27	H42	1.095869
C27	H41	1.092511
C27	C28	1.517289

Solvation input


CPCM Dielectric	-0.04316429Eh
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	-2266.90577865	Eh
Nuclear Repulsion	3202.96675267	Eh
Electronic Energy	-5469.87253132	Eh
One Electron Energy	-9492.98776717	Eh
Two Electron Energy	4023.11523584	Eh
Potential Energy	-4526.81056983	Eh
Kinetic Energy	2259.90479118	Eh
Virial Ratio	2.00309791
Dispersion correction	-0.025929985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.00281	-19.15376	1.84905
y	17.77538	-18.44205	-0.66667
z	21.11195	-17.89354	3.21840
μ [Debye]			9.58549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90577865	Eh
Final Single Point Energy	-2266.93170864
CPCM Dielectric	-0.04316429	Eh
Nuclear Repulsion	3202.96675267	Eh
Dispersion correction	-0.025929985	Eh

Report data

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