tembotrione_CONF125_water

Title:	tembotrione_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376235
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_CONF125_water
Cl	0.983394	-1.607988	0.352328
S	-3.247980	1.919465	0.811549
F	-1.790589	-3.698501	-2.120190
F	-3.640941	-2.918712	-2.907391
F	-3.621304	-3.964174	-1.023575
O	5.058608	0.244635	-1.572735
O	2.209852	1.013178	2.113949
O	2.632071	0.455716	-1.946595
O	-1.958279	-2.087024	0.071802
O	-3.427318	3.321429	0.436778
O	-4.210819	0.955514	0.278746
C	3.568525	0.783112	0.177925
C	5.889857	1.528872	1.698698
C	6.027321	0.514526	0.573426
C	4.537414	1.433362	2.335991
C	4.839370	0.527996	-0.322091
C	3.464641	1.094458	1.612953
C	2.473668	0.707188	-0.736900
C	1.060223	0.966982	-0.318828
C	-1.087085	0.140573	0.494488
C	-1.578507	1.445111	0.348988
C	0.248281	-0.056362	0.147818
C	0.528863	2.232771	-0.479782
C	-0.786990	2.477318	-0.133200
C	-1.885114	-1.039086	1.008274
C	-3.243628	1.834472	2.584062
C	-2.713957	-1.789854	-1.072353
C	-2.939076	-3.098916	-1.783304
H	6.069812	2.538339	1.310936
H	6.670514	1.344898	2.436325
H	6.091199	-0.497149	0.992971
H	6.934342	0.675845	-0.009104
H	4.429672	1.671706	3.388320
H	1.146418	3.038947	-0.852717
H	-1.180257	3.477083	-0.241663
H	-1.386130	-1.447477	1.888486
H	-2.887953	-0.751586	1.320562
H	-2.486127	2.513486	2.969932
H	-3.043929	0.820609	2.923335
H	-4.231123	2.147479	2.924199
H	-3.689716	-1.358426	-0.827685
H	-2.198642	-1.098362	-1.749492
H	4.163704	0.257144	-2.037447
H	2.216419	1.282791	3.041361

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	1.729092
S2	C26	1.774555
S2	C21	1.796139
S2	O10	1.462231
S2	O11	1.462922
F3	C28	1.338662
F4	C28	1.337408
F5	C28	1.338393
O6	H43	1.008448
O6	C16	1.300949
O7	H44	0.965830
O7	C17	1.353550
O8	C18	1.245669
O9	C25	1.407305
O9	C27	1.403015
C12	C18	1.428769
C12	C16	1.389297
C12	C17	1.472085
C13	H29	1.096251
C13	C15	1.498121
C13	H30	1.089663
C13	C14	1.521194
C14	H32	1.089978
C14	H31	1.097080
C14	C16	1.487736
C15	H33	1.084349
C15	C17	1.337341
C18	C19	1.496698
C19	C22	1.387170
C19	C23	1.382198
C20	C22	1.393616
C20	C21	1.401601
C20	C25	1.514075
C21	C24	1.387248
C23	H34	1.081838
C23	C24	1.382531
C24	H35	1.079793
C25	H36	1.091119
C25	H37	1.088975
C26	H39	1.087614
C26	H40	1.090327
C26	H38	1.088009
C27	H42	1.096462
C27	C28	1.506577
C27	H41	1.094577

Solvation input


CPCM Dielectric	-0.05662608Eh
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	-2266.90003931	Eh
Nuclear Repulsion	3216.09891731	Eh
Electronic Energy	-5482.99895663	Eh
One Electron Energy	-9519.22101926	Eh
Two Electron Energy	4036.22206263	Eh
Potential Energy	-4526.80185040	Eh
Kinetic Energy	2259.90181108	Eh
Virial Ratio	2.00309670
Dispersion correction	-0.025906234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.72207	-20.09141	2.63066
y	25.74510	-23.82098	1.92412
z	21.37510	-17.41228	3.96283
μ [Debye]			13.04183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90003931	Eh
Final Single Point Energy	-2266.92594555
CPCM Dielectric	-0.05662608	Eh
Nuclear Repulsion	3216.09891731	Eh
Dispersion correction	-0.025906234	Eh

Report data

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