tiafenacil_CONF38_octanol

Title:	tiafenacil_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362418
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H18ClF4N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
tiafenacil_CONF38_octanol
Cl	5.180535	1.669491	-0.333593
S	3.725951	-1.128364	-1.096825
F	0.652959	3.531563	0.703053
F	-5.370691	-0.038644	-0.250729
F	-5.252375	0.769880	1.726856
F	-5.451933	2.099844	0.060271
O	-0.902831	1.329984	-2.119341
O	-0.456860	1.021158	2.369113
O	2.228400	-2.041290	2.174690
O	-0.564727	-2.792391	-1.552203
O	-2.299324	-1.749143	-0.624116
N	-0.694625	1.221746	0.125498
N	-2.812725	1.216040	-0.889954
N	1.737779	-3.209197	0.315279
C	0.715741	1.307924	-0.007927
C	-3.368292	1.052041	0.353252
C	-1.441048	1.257917	-1.037680
C	3.899927	-2.097166	0.453526
C	2.847087	0.293332	-0.524402
C	1.462400	0.227555	-0.430984
C	-1.201476	1.070548	1.413728
C	-2.635896	0.981730	1.474477
C	1.370465	2.484881	0.306300
C	2.538777	-2.433615	1.059841
C	3.474133	1.499529	-0.205686
C	-3.581341	1.176226	-2.136252
C	2.740957	2.599757	0.212888
C	4.830091	-1.444765	1.453935
C	0.487347	-3.739881	0.812918
C	-4.875629	0.966810	0.468900
C	-0.685560	-2.769066	0.814250
C	-1.275987	-2.382751	-0.514061
C	-1.046844	-2.461351	-2.856242
H	4.350516	-3.027368	0.092227
H	0.960220	-0.688176	-0.705299
H	-3.082363	0.859299	2.448097
H	-3.008590	1.665482	-2.914507
H	-4.512275	1.722377	-2.043364
H	-3.776931	0.149881	-2.441533
H	0.636038	-4.080447	1.838564
H	0.250751	-4.627964	0.228761
H	3.223131	3.535231	0.463587
H	4.441094	-0.496574	1.822514
H	4.980474	-2.099118	2.313505
H	5.802651	-1.264481	1.000565
H	2.026558	-3.457812	-0.617490
H	-1.497632	-3.203530	1.402877
H	-0.415831	-1.846393	1.335678
H	-0.338313	-2.897465	-3.555261
H	-1.080988	-1.382445	-3.007424
H	-2.035216	-2.884672	-3.035800

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	C25	1.719609
S2	C19	1.766717
S2	C18	1.836419
F3	C23	1.329576
F4	C30	1.331875
F5	C30	1.327845
F6	C30	1.335242
O7	C17	1.210315
O8	C21	1.212292
O9	C24	1.221942
O10	C32	1.323418
O10	C33	1.429175
O11	C32	1.208631
N12	C21	1.392586
N12	C17	1.382548
N12	C15	1.419282
N13	C17	1.380244
N13	C26	1.464792
N13	C16	1.371536
N14	C29	1.446669
N14	H46	1.007601
N14	C24	1.340708
C15	C23	1.382979
C15	C20	1.379737
C16	C30	1.514168
C16	C22	1.341079
C18	H34	1.094917
C18	C24	1.527595
C18	C28	1.513820
C19	C25	1.396309
C19	C20	1.389393
C20	H35	1.079813
C21	C22	1.438450
C22	H36	1.078081
C23	C27	1.378467
C25	C27	1.386814
C26	H37	1.083096
C26	H38	1.083304
C26	H39	1.088502
C27	H42	1.081875
C28	H45	1.088081
C28	H44	1.090712
C28	H43	1.089144
C29	H40	1.090891
C29	H41	1.088994
C29	C31	1.522562
C31	H48	1.093602
C31	C32	1.504079
C31	H47	1.093024
C33	H50	1.089982
C33	H51	1.090101
C33	H49	1.086664

Solvation input


CPCM Dielectric	-0.05040784Eh
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
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2533.33103752	Eh
Nuclear Repulsion	4253.98599240	Eh
Electronic Energy	-6787.31702992	Eh
One Electron Energy	-11954.69258673	Eh
Two Electron Energy	5167.37555681	Eh
Potential Energy	-5058.92549294	Eh
Kinetic Energy	2525.59445543	Eh
Virial Ratio	2.00306327
Dispersion correction	-0.037387556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.41635	-14.24851	-0.83216
y	-30.99309	28.97428	-2.01881
z	-6.66317	4.48542	-2.17774
μ [Debye]			7.83873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.33103752	Eh
Final Single Point Energy	-2533.36842507
CPCM Dielectric	-0.05040784	Eh
Nuclear Repulsion	4253.9859924	Eh
Dispersion correction	-0.037387556	Eh

Report data

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