tembotrione_CONF25_gas

Title:	tembotrione_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376324
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_CONF25_gas
Cl	1.268969	-1.101801	-0.993088
S	-3.203637	1.454884	1.084228
F	-4.784176	-3.773535	-1.568039
F	-2.788908	-3.878982	-0.757534
F	-3.093305	-3.144558	-2.757046
O	5.268270	1.733690	-1.232082
O	2.363212	-0.204406	1.928773
O	2.852065	2.080866	-1.446725
O	-2.670152	-0.930866	-1.085761
O	-3.747383	0.165293	1.481889
O	-3.325612	2.584917	1.990911
C	3.745300	0.922781	0.377426
C	6.022231	0.523851	2.082633
C	6.208490	0.523996	0.572321
C	4.670577	-0.008408	2.448302
C	5.023887	1.104024	-0.125513
C	3.618482	0.201112	1.649934
C	2.658270	1.453028	-0.397304
C	1.226579	1.349041	0.031418
C	-0.895868	0.143729	0.095699
C	-1.461230	1.295030	0.666583
C	0.456583	0.221584	-0.233115
C	0.635345	2.451710	0.612386
C	-0.709978	2.427749	0.930510
C	-1.672315	-1.134781	-0.105619
C	-3.934297	1.957355	-0.467719
C	-3.802573	-1.737996	-0.984388
C	-3.603657	-3.142429	-1.526972
H	6.159456	1.539775	2.472729
H	6.807161	-0.081793	2.536252
H	6.312901	-0.507551	0.214906
H	7.109562	1.058893	0.270994
H	4.552829	-0.533764	3.389352
H	1.223838	3.335733	0.818810
H	-1.169255	3.290700	1.390696
H	-0.993964	-1.929676	-0.412234
H	-2.112749	-1.434205	0.848335
H	-3.722029	1.223851	-1.238384
H	-3.530826	2.928093	-0.746049
H	-5.007630	2.041191	-0.299033
H	-4.172026	-1.810595	0.043779
H	-4.585072	-1.263156	-1.581525
H	4.371387	2.029762	-1.594953
H	2.340156	-0.602048	2.803708

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	1.728837
S2	O11	1.453935
S2	O10	1.454936
S2	C21	1.798878
S2	C26	1.787423
F3	C28	1.339256
F4	C28	1.341030
F5	C28	1.331745
O6	H43	1.011797
O6	C16	1.296417
O7	C17	1.348295
O7	H44	0.961333
O8	C18	1.238152
O9	C27	1.394314
O9	C25	1.413484
C12	C18	1.436316
C12	C16	1.385850
C12	C17	1.468389
C13	C15	1.497993
C13	H30	1.090271
C13	C14	1.521754
C13	H29	1.096862
C14	H31	1.096693
C14	H32	1.090341
C14	C16	1.492209
C15	H33	1.084176
C15	C17	1.337234
C18	C19	1.498117
C19	C22	1.390694
C19	C23	1.379478
C20	C22	1.394024
C20	C21	1.403936
C20	C25	1.509300
C21	C24	1.384590
C23	H34	1.081865
C23	C24	1.382632
C24	H35	1.080459
C25	H37	1.092550
C25	H36	1.089050
C26	H38	1.084901
C26	H40	1.089737
C26	H39	1.087469
C27	H41	1.094940
C27	C28	1.518683
C27	H42	1.092863

Total SCF energy

	Value	Units
Total Energy	-2266.87456678	Eh
Nuclear Repulsion	3196.16180068	Eh
Electronic Energy	-5463.03636746	Eh
One Electron Energy	-9478.78601153	Eh
Two Electron Energy	4015.74964407	Eh
Potential Energy	-4526.86572510	Eh
Kinetic Energy	2259.99115832	Eh
Virial Ratio	2.00304577
Dispersion correction	-0.025977696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.43432	-20.08520	1.34912
y	20.19739	-19.81618	0.38121
z	14.25816	-13.73059	0.52757
μ [Debye]			3.80743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87456678	Eh
Final Single Point Energy	-2266.90054447
Nuclear Repulsion	3196.16180068	Eh
Dispersion correction	-0.025977696	Eh

Report data

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