tembotrione_CONF59_gas

Title:	tembotrione_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376302
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_CONF59_gas
Cl	1.092717	-0.688837	-2.241519
S	-3.035383	1.346490	0.869252
F	-3.008129	-4.100277	-0.353777
F	-5.000868	-3.855450	-1.146152
F	-4.427958	-2.854423	0.675754
O	5.473615	1.698988	-1.256777
O	2.376908	-0.711923	1.296009
O	3.064871	1.852179	-1.794456
O	-2.465271	-1.432119	-0.740950
O	-3.141222	2.603049	1.593757
O	-3.956243	1.071657	-0.222165
C	3.819044	0.734460	0.117790
C	5.798130	0.520880	2.145479
C	6.243813	0.576315	0.689363
C	4.496440	-0.215448	2.266612
C	5.132257	1.035073	-0.194586
C	3.575662	-0.093361	1.304981
C	2.796827	1.249146	-0.750006
C	1.353825	1.177463	-0.360256
C	-0.916597	0.378011	-0.745156
C	-1.331303	1.221705	0.295322
C	0.447652	0.369520	-1.035590
C	0.902459	2.008963	0.645486
C	-0.438548	2.031430	0.978148
C	-1.886771	-0.438780	-1.555344
C	-3.144793	0.038705	2.079743
C	-3.554115	-2.038156	-1.366759
C	-3.993709	-3.221234	-0.534692
H	5.714349	1.539224	2.543773
H	6.570390	0.027604	2.735717
H	6.531971	-0.427196	0.353223
H	7.112520	1.220717	0.550094
H	4.321283	-0.842612	3.133300
H	1.602199	2.643320	1.173917
H	-0.789110	2.692388	1.757764
H	-2.650408	0.227264	-1.965569
H	-1.375315	-0.902895	-2.401946
H	-2.927764	-0.918667	1.620437
H	-4.164957	0.050674	2.462290
H	-2.447933	0.248330	2.887539
H	-4.397880	-1.345359	-1.476948
H	-3.295578	-2.411447	-2.367644
H	4.620356	1.899259	-1.755560
H	2.260896	-1.205568	2.112793

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	1.729304
S2	C26	1.785374
S2	O11	1.454203
S2	C21	1.802458
S2	O10	1.454321
F3	C28	1.332972
F4	C28	1.338089
F5	C28	1.337274
O6	C16	1.298290
O6	H43	1.008436
O7	H44	0.961395
O7	C17	1.348966
O8	C18	1.235464
O9	C25	1.408766
O9	C27	1.394453
C12	C16	1.382923
C12	C18	1.436280
C12	C17	1.467632
C13	H30	1.089994
C13	C15	1.500416
C13	C14	1.523805
C13	H29	1.096669
C14	H31	1.096841
C14	C16	1.492441
C14	H32	1.090551
C15	H33	1.084049
C15	C17	1.336964
C18	C19	1.496429
C19	C22	1.389243
C19	C23	1.380812
C20	C22	1.394847
C20	C21	1.402282
C20	C25	1.504922
C21	C24	1.385250
C23	H34	1.082259
C23	C24	1.381835
C24	H35	1.080537
C25	H37	1.092577
C25	H36	1.093179
C26	H40	1.087240
C26	H39	1.089596
C26	H38	1.083801
C27	H42	1.099072
C27	H41	1.097292
C27	C28	1.511705

Total SCF energy

	Value	Units
Total Energy	-2266.87588787	Eh
Nuclear Repulsion	3194.13918955	Eh
Electronic Energy	-5461.01507742	Eh
One Electron Energy	-9474.61626533	Eh
Two Electron Energy	4013.60118790	Eh
Potential Energy	-4526.86892433	Eh
Kinetic Energy	2259.99303646	Eh
Virial Ratio	2.00304552
Dispersion correction	-0.025686603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.42839	-24.55868	1.86971
y	14.27945	-15.04574	-0.76629
z	15.03651	-13.86058	1.17592
μ [Debye]			5.94249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87588787	Eh
Final Single Point Energy	-2266.90157447
Nuclear Repulsion	3194.13918955	Eh
Dispersion correction	-0.025686603	Eh

Report data

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