tiafenacil_CONF9_gas

Title:	tiafenacil_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362423
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_CONF9_gas
Cl	4.457547	0.826996	0.924960
S	3.395560	-0.742907	-1.513722
F	-0.209932	2.361351	1.929389
F	-6.182642	0.676382	-0.020847
F	-5.864435	2.689609	-0.690617
F	-5.814936	1.048485	-2.094993
O	-0.966348	2.715679	-1.658317
O	-1.711160	-0.575484	1.366521
O	0.278491	-2.971928	-1.631906
O	1.766897	-1.339813	3.530538
O	3.294151	-2.402173	2.300866
N	-1.332044	1.037305	-0.187419
N	-3.119771	2.052506	-1.340842
N	2.072194	-3.196745	-0.262311
C	0.064943	0.972397	0.066228
C	-3.989466	1.268613	-0.619439
C	-1.749450	1.993485	-1.100867
C	2.312072	-1.951262	-2.335479
C	2.267069	0.160789	-0.507043
C	0.900221	0.239693	-0.755012
C	-2.161685	0.202065	0.564519
C	-3.571837	0.375270	0.287587
C	0.596759	1.651276	1.145203
C	1.441681	-2.749058	-1.361838
C	2.770450	0.865719	0.587586
C	-3.545137	3.054022	-2.319299
C	1.947224	1.610567	1.414165
C	3.216930	-2.873254	-3.149515
C	1.374149	-3.826197	0.832384
C	-5.477176	1.423905	-0.859657
C	0.958396	-2.832107	1.907983
C	2.142565	-2.184858	2.576433
C	2.800622	-0.682195	4.249630
H	1.636360	-1.436885	-3.020257
H	0.455744	-0.271990	-1.596240
H	-4.257839	-0.238231	0.847355
H	-3.858073	3.976295	-1.833521
H	-4.348087	2.675165	-2.940807
H	-2.702974	3.278502	-2.962502
H	2.017307	-4.599529	1.253765
H	0.489877	-4.320522	0.435134
H	2.352158	2.154472	2.255937
H	2.607832	-3.612906	-3.668075
H	3.773756	-2.312146	-3.899320
H	3.929680	-3.402470	-2.518165
H	3.000522	-2.852506	-0.066979
H	0.309429	-2.057467	1.492045
H	0.356097	-3.333374	2.671193
H	3.409789	-1.390032	4.813084
H	2.301536	-0.007317	4.939933
H	3.455713	-0.113579	3.589328

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	1.720935
S2	C18	1.819163
S2	C19	1.761693
F3	C23	1.330378
F4	C30	1.326678
F5	C30	1.334373
F6	C30	1.334570
O7	C17	1.202316
O8	C21	1.204476
O9	C24	1.214750
O10	C33	1.420613
O10	C32	1.328738
O11	C32	1.203874
N12	C15	1.421310
N12	C21	1.396904
N12	C17	1.386685
N13	C17	1.392426
N13	C26	1.463335
N13	C16	1.375238
N14	H46	1.009182
N14	C24	1.344221
N14	C29	1.442856
C15	C20	1.381658
C15	C23	1.381265
C16	C30	1.514959
C16	C22	1.339840
C18	H34	1.090913
C18	C28	1.526922
C18	C24	1.530371
C19	C20	1.391398
C19	C25	1.395898
C20	H35	1.080298
C21	C22	1.447487
C22	H36	1.077183
C23	C27	1.377590
C25	C27	1.384100
C26	H37	1.088346
C26	H38	1.083759
C26	H39	1.083208
C27	H42	1.080918
C28	H44	1.089543
C28	H45	1.089351
C28	H43	1.089491
C29	H40	1.090530
C29	C31	1.522491
C29	H41	1.088164
C31	C32	1.505992
C31	H47	1.092808
C31	H48	1.093857
C33	H51	1.090168
C33	H49	1.090687
C33	H50	1.086768

Total SCF energy

	Value	Units
Total Energy	-2533.30109359	Eh
Nuclear Repulsion	4160.98202370	Eh
Electronic Energy	-6694.28311728	Eh
One Electron Energy	-11767.84913360	Eh
Two Electron Energy	5073.56601631	Eh
Potential Energy	-5058.97284223	Eh
Kinetic Energy	2525.67174864	Eh
Virial Ratio	2.00302072
Dispersion correction	-0.034243395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.26530	-25.80560	-0.54030
y	-24.24456	24.68285	0.43829
z	-0.81873	0.78078	-0.03794
μ [Debye]			1.77100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.30109359	Eh
Final Single Point Energy	-2533.33533698
Nuclear Repulsion	4160.9820237	Eh
Dispersion correction	-0.034243395	Eh

Report data

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