tembotrione_CONF63_water

Title:	tembotrione_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376211
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_CONF63_water
Cl	1.258997	-0.402780	-2.179268
S	-3.132012	1.305222	0.779734
F	-4.577590	-4.073490	-0.993884
F	-4.448033	-2.574714	0.545050
F	-2.793431	-3.901899	0.204866
O	5.458898	2.009689	-0.951570
O	2.259909	-0.631091	1.277224
O	3.054639	2.304338	-1.479753
O	-2.264767	-1.416402	-0.764260
O	-3.393615	2.611797	1.383374
O	-4.028492	0.887480	-0.294143
C	3.762729	0.895478	0.255800
C	5.751969	0.314680	2.225511
C	6.186221	0.573179	0.789501
C	4.411830	-0.357477	2.258572
C	5.092343	1.197681	-0.002667
C	3.491604	-0.069429	1.333100
C	2.767836	1.544991	-0.536979
C	1.308282	1.411512	-0.232143
C	-0.892892	0.504612	-0.771204
C	-1.410339	1.311848	0.253646
C	0.483065	0.581447	-0.980973
C	0.758633	2.202163	0.756872
C	-0.601172	2.152682	1.001882
C	-1.757729	-0.401736	-1.603885
C	-3.145581	0.092847	2.074032
C	-3.184871	-2.237673	-1.428304
C	-3.750082	-3.199518	-0.412451
H	5.733296	1.259814	2.780180
H	6.500105	-0.309300	2.713492
H	6.429492	-0.377228	0.298002
H	7.080606	1.194554	0.740446
H	4.195007	-1.075115	3.041703
H	1.389565	2.854217	1.345988
H	-1.012808	2.773502	1.784368
H	-2.563843	0.174210	-2.064627
H	-1.184127	-0.838498	-2.423446
H	-4.173230	0.003549	2.426911
H	-2.504671	0.434725	2.883495
H	-2.790171	-0.858853	1.694781
H	-4.010515	-1.664775	-1.868485
H	-2.712574	-2.811022	-2.235459
H	4.622876	2.321286	-1.415355
H	2.145868	-1.230136	2.025876

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	1.733979
S2	O11	1.459930
S2	C21	1.800270
S2	O10	1.462859
S2	C26	1.773484
F3	C28	1.336660
F4	C28	1.339524
F5	C28	1.337760
O6	C16	1.301590
O6	H43	1.005546
O7	H44	0.965578
O7	C17	1.354865
O8	C18	1.244061
O9	C25	1.411242
O9	C27	1.400725
C12	C16	1.387806
C12	C18	1.428348
C12	C17	1.471438
C13	H30	1.089580
C13	C15	1.499620
C13	C14	1.522341
C13	H29	1.096031
C14	H31	1.097281
C14	C16	1.487986
C14	H32	1.090155
C15	H33	1.084117
C15	C17	1.336520
C18	C19	1.497010
C19	C22	1.389510
C19	C23	1.380360
C20	C22	1.393974
C20	C21	1.403460
C20	C25	1.504250
C21	C24	1.386222
C23	H34	1.081807
C23	C24	1.382587
C24	H35	1.080345
C25	H37	1.091540
C25	H36	1.092619
C26	H38	1.090211
C26	H39	1.087601
C26	H40	1.084380
C27	H42	1.096947
C27	H41	1.097114
C27	C28	1.508830

Solvation input


CPCM Dielectric	-0.05261259Eh
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
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90144366	Eh
Nuclear Repulsion	3207.60598384	Eh
Electronic Energy	-5474.50742749	Eh
One Electron Energy	-9502.48455883	Eh
Two Electron Energy	4027.97713134	Eh
Potential Energy	-4526.79653608	Eh
Kinetic Energy	2259.89509243	Eh
Virial Ratio	2.00310030
Dispersion correction	-0.025939902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.80465	-23.01436	2.79029
y	12.11138	-13.67115	-1.55977
z	14.08237	-12.34673	1.73564
μ [Debye]			9.24567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90144366	Eh
Final Single Point Energy	-2266.92738356
CPCM Dielectric	-0.05261259	Eh
Nuclear Repulsion	3207.60598384	Eh
Dispersion correction	-0.025939902	Eh

Report data

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