tiafenacil_CONF12_octanol

Title:	tiafenacil_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362422
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_CONF12_octanol
Cl	4.488719	0.733442	0.900488
S	3.362161	-0.738607	-1.576851
F	-0.150064	2.280803	2.032136
F	-6.154882	0.848559	0.075494
F	-5.784663	2.850872	-0.590845
F	-5.813045	1.214872	-2.001646
O	-0.911399	2.824457	-1.511432
O	-1.701082	-0.583492	1.353571
O	0.275800	-2.980705	-1.551295
O	1.587936	-1.398342	3.277329
O	3.283976	-2.558958	2.409343
N	-1.309589	1.083710	-0.130140
N	-3.071135	2.159751	-1.255240
N	2.173486	-3.307635	-0.368725
C	0.088079	0.976636	0.107352
C	-3.953550	1.372746	-0.555705
C	-1.715782	2.080489	-1.001280
C	2.263525	-1.949003	-2.380197
C	2.265441	0.145282	-0.517619
C	0.898713	0.260567	-0.752919
C	-2.150016	0.235975	0.580896
C	-3.552702	0.440534	0.321197
C	0.644115	1.598819	1.208337
C	1.470757	-2.784854	-1.379101
C	2.793125	0.804496	0.594413
C	-3.477018	3.182662	-2.223700
C	1.996462	1.533491	1.460496
C	3.146816	-2.827886	-3.261026
C	1.567999	-4.042971	0.717715
C	-5.439940	1.575940	-0.773229
C	1.024620	-3.135284	1.808548
C	2.099584	-2.346348	2.504756
C	2.485049	-0.672379	4.115500
H	1.547230	-1.429406	-3.017412
H	0.440514	-0.193808	-1.619709
H	-4.249552	-0.174843	0.867331
H	-4.326161	2.851055	-2.809591
H	-2.662226	3.346769	-2.919737
H	-3.706533	4.125468	-1.730747
H	2.315548	-4.724537	1.120888
H	0.759874	-4.660571	0.329052
H	2.417902	2.038480	2.319425
H	3.631710	-2.235340	-4.036436
H	3.917776	-3.345355	-2.690253
H	2.531177	-3.578606	-3.756851
H	3.138643	-3.032204	-0.262221
H	0.262817	-2.459952	1.414202
H	0.521384	-3.743758	2.567438
H	2.939308	-1.325486	4.862412
H	1.883931	0.079023	4.620357
H	3.274926	-0.180376	3.549025

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	1.724462
S2	C18	1.821380
S2	C19	1.762392
F3	C23	1.332091
F4	C30	1.326859
F5	C30	1.333248
F6	C30	1.333636
O7	C17	1.208625
O8	C21	1.212475
O9	C24	1.223082
O10	C33	1.426312
O10	C32	1.325658
O11	C32	1.207100
N12	C15	1.421739
N12	C21	1.389440
N12	C17	1.384719
N13	C17	1.381217
N13	C26	1.465948
N13	C16	1.373820
N14	H46	1.009323
N14	C24	1.337157
N14	C29	1.444882
C15	C20	1.382009
C15	C23	1.381469
C16	C30	1.515902
C16	C22	1.341140
C18	H34	1.090460
C18	C28	1.525942
C18	C24	1.526211
C19	C20	1.391619
C19	C25	1.396291
C20	H35	1.080615
C21	C22	1.441116
C22	H36	1.078217
C23	C27	1.377205
C25	C27	1.384271
C26	H39	1.088376
C26	H37	1.083640
C26	H38	1.084105
C27	H42	1.081843
C28	H43	1.089722
C28	H44	1.089924
C28	H45	1.090153
C29	C31	1.519563
C29	H40	1.088995
C29	H41	1.088832
C31	C32	1.504218
C31	H47	1.091754
C31	H48	1.095172
C33	H51	1.089434
C33	H49	1.091228
C33	H50	1.086659

Solvation input


CPCM Dielectric	-0.04956619Eh
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	-2533.33464574	Eh
Nuclear Repulsion	4157.19868038	Eh
Electronic Energy	-6690.53332612	Eh
One Electron Energy	-11761.01879130	Eh
Two Electron Energy	5070.48546518	Eh
Potential Energy	-5058.91395950	Eh
Kinetic Energy	2525.57931376	Eh
Virial Ratio	2.00307071
Dispersion correction	-0.034151928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.67249	-25.48153	-0.80904
y	-25.22565	25.71112	0.48547
z	-2.17712	1.79554	-0.38158
μ [Debye]			2.58694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.33464574	Eh
Final Single Point Energy	-2533.36879767
CPCM Dielectric	-0.04956619	Eh
Nuclear Repulsion	4157.19868038	Eh
Dispersion correction	-0.034151928	Eh

Report data

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