tiafenacil_CONF16_water

Title:	tiafenacil_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362408
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_CONF16_water
Cl	5.134288	1.768295	0.665689
S	3.742331	-1.103901	0.331156
F	0.577003	3.830121	0.529100
F	-5.573202	1.423347	0.890405
F	-5.340350	2.071578	-1.135600
F	-5.320230	-0.032722	-0.658630
O	-0.476980	0.719987	-1.859203
O	-1.020026	2.028858	2.439141
O	2.777008	-3.931488	-0.826138
O	-0.948608	-2.843786	1.950050
O	-1.515013	-1.819682	0.048450
N	-0.754159	1.430045	0.269492
N	-2.606778	0.973329	-1.108728
N	1.078731	-2.661223	-1.599822
C	0.658632	1.493281	0.409328
C	-3.426268	1.239803	-0.040341
C	-1.236204	1.010764	-0.960954
C	3.269107	-1.655105	-1.365434
C	2.808552	0.387766	0.461042
C	1.420717	0.341108	0.421215
C	-1.534074	1.712375	1.383863
C	-2.951756	1.596305	1.162965
C	1.300600	2.713878	0.525226
C	2.350485	-2.855131	-1.232242
C	3.420525	1.635769	0.583800
C	-3.089861	0.439057	-2.387727
C	2.671699	2.801341	0.636780
C	4.520931	-2.006964	-2.151170
C	0.055174	-3.677804	-1.471711
C	-4.928490	1.170650	-0.241013
C	-0.384038	-3.943318	-0.040137
C	-1.003001	-2.749595	0.630258
C	-1.497508	-1.774584	2.724508
H	2.762568	-0.814483	-1.840536
H	0.923432	-0.616643	0.372943
H	-3.600075	1.818038	1.995328
H	-4.020107	0.906808	-2.684126
H	-3.211755	-0.641065	-2.332398
H	-2.366508	0.672256	-3.159486
H	0.416971	-4.610885	-1.902500
H	-0.790474	-3.363507	-2.079504
H	3.144414	3.769413	0.734220
H	4.250042	-2.368138	-3.144889
H	5.147052	-1.124959	-2.271757
H	5.110204	-2.780469	-1.660039
H	0.784516	-1.729608	-1.851672
H	-1.137044	-4.738297	-0.051853
H	0.442131	-4.320940	0.562424
H	-0.894678	-0.872782	2.621250
H	-1.460450	-2.106514	3.758337
H	-2.531082	-1.563177	2.453032

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	1.720829
S2	C19	1.764620
S2	C18	1.845585
F3	C23	1.330265
F4	C30	1.326505
F5	C30	1.334761
F6	C30	1.332655
O7	C17	1.211538
O8	C21	1.215738
O9	C24	1.226942
O10	C32	1.324266
O10	C33	1.429779
O11	C32	1.210535
N12	C21	1.389173
N12	C17	1.386420
N12	C15	1.421102
N13	C16	1.372597
N13	C17	1.379026
N13	C26	1.467874
N14	C29	1.448281
N14	H46	1.008909
N14	C24	1.337936
C15	C23	1.383984
C15	C20	1.381455
C16	C30	1.517143
C16	C22	1.341716
C18	C24	1.517125
C18	C28	1.519292
C18	H34	1.090389
C19	C20	1.389190
C19	C25	1.395382
C20	H35	1.080236
C21	C22	1.439476
C22	H36	1.078105
C23	C27	1.378407
C25	C27	1.386400
C26	H39	1.083159
C26	H38	1.088385
C26	H37	1.082590
C27	H42	1.081720
C28	H44	1.088348
C28	H43	1.091469
C28	H45	1.089386
C29	C31	1.520792
C29	H40	1.089549
C29	H41	1.087803
C31	H48	1.090061
C31	C32	1.502504
C31	H47	1.095056
C33	H50	1.086441
C33	H51	1.089343
C33	H49	1.089639

Solvation input


CPCM Dielectric	-0.05777517Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2533.32537791	Eh
Nuclear Repulsion	4192.78768190	Eh
Electronic Energy	-6726.11305980	Eh
One Electron Energy	-11830.68206580	Eh
Two Electron Energy	5104.56900600	Eh
Potential Energy	-5058.86929337	Eh
Kinetic Energy	2525.54391547	Eh
Virial Ratio	2.00308110
Dispersion correction	-0.035164280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59312	-13.46911	-2.87599
y	-32.58833	32.77898	0.19065
z	-10.35277	8.62348	-1.72928
μ [Debye]			8.54365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.32537791	Eh
Final Single Point Energy	-2533.36054219
CPCM Dielectric	-0.05777517	Eh
Nuclear Repulsion	4192.7876819	Eh
Dispersion correction	-0.035164280	Eh

Report data

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