tembotrione_CONF8_gas

Title:	tembotrione_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376296
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_CONF8_gas
Cl	1.362834	-1.056893	-0.673250
S	-3.284839	1.525696	0.941192
F	-2.314754	-3.882613	-0.902016
F	-3.063721	-3.081002	-2.755677
F	-4.410295	-4.060821	-1.384098
O	5.261759	1.782094	-1.216705
O	2.317098	0.495690	2.194512
O	2.874132	2.396108	-1.372270
O	-2.625989	-1.003193	-0.910227
O	-3.770170	0.256680	1.461212
O	-3.454557	2.728648	1.740142
C	3.657059	0.979288	0.315306
C	5.582446	-0.955196	1.117033
C	6.067023	0.347371	0.492652
C	4.354869	-0.709450	1.942455
C	4.945200	1.069245	-0.177867
C	3.456137	0.192670	1.537406
C	2.619059	1.655977	-0.413218
C	1.171487	1.529768	-0.052811
C	-0.890438	0.233281	0.139607
C	-1.532552	1.416563	0.530780
C	0.470590	0.332328	-0.151236
C	0.493449	2.676025	0.315455
C	-0.852188	2.619841	0.623857
C	-1.605361	-1.090206	0.062446
C	-4.045498	1.845233	-0.644293
C	-3.659398	-1.928992	-0.774368
C	-3.351838	-3.245412	-1.464743
H	6.378874	-1.376429	1.730769
H	5.382716	-1.690087	0.327936
H	6.873885	0.184314	-0.222687
H	6.459857	1.007634	1.275380
H	4.206466	-1.276117	2.854639
H	1.023619	3.616439	0.378575
H	-1.366566	3.513544	0.946484
H	-0.897755	-1.877731	-0.188958
H	-2.022845	-1.328481	1.044848
H	-3.690712	2.802797	-1.018264
H	-5.120612	1.894226	-0.472461
H	-3.803888	1.051187	-1.343008
H	-3.909051	-2.127040	0.274105
H	-4.550174	-1.503892	-1.244084
H	4.412374	2.224028	-1.528368
H	2.210415	-0.096815	2.944158

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	1.731627
S2	O11	1.454035
S2	O10	1.454774
S2	C21	1.803014
S2	C26	1.787308
F3	C28	1.340981
F4	C28	1.332874
F5	C28	1.338554
O6	H43	1.006923
O6	C16	1.299056
O7	C17	1.349451
O7	H44	0.961464
O8	C18	1.237997
O9	C27	1.394093
O9	C25	1.412567
C12	C18	1.437393
C12	C16	1.382251
C12	C17	1.467197
C13	C14	1.523597
C13	H30	1.096645
C13	C15	1.499553
C13	H29	1.090141
C14	H31	1.090561
C14	H32	1.096781
C14	C16	1.493045
C15	C17	1.336265
C15	H33	1.084073
C18	C19	1.497093
C19	C22	1.390973
C19	C23	1.381760
C20	C22	1.395277
C20	C21	1.401957
C20	C25	1.506216
C21	C24	1.385437
C23	H34	1.081408
C23	C24	1.381668
C24	H35	1.080453
C25	H37	1.093701
C25	H36	1.088166
C26	H40	1.084936
C26	H39	1.089861
C26	H38	1.087500
C27	H41	1.095831
C27	C28	1.517950
C27	H42	1.093081

Total SCF energy

	Value	Units
Total Energy	-2266.87607325	Eh
Nuclear Repulsion	3214.58739930	Eh
Electronic Energy	-5481.46347255	Eh
One Electron Energy	-9515.58060022	Eh
Two Electron Energy	4034.11712767	Eh
Potential Energy	-4526.86411604	Eh
Kinetic Energy	2259.98804279	Eh
Virial Ratio	2.00304782
Dispersion correction	-0.026258509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.68416	-17.59130	1.09286
y	16.46314	-16.51001	-0.04688
z	11.28955	-10.94115	0.34840
μ [Debye]			2.91800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87607325	Eh
Final Single Point Energy	-2266.90233176
Nuclear Repulsion	3214.5873993	Eh
Dispersion correction	-0.026258509	Eh

Report data

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