tembotrione_CONF43_water

Title:	tembotrione_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376217
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_CONF43_water
Cl	1.481477	-1.467120	-0.945632
S	-2.949010	0.860106	1.470961
F	-5.278508	-1.189458	-1.369753
F	-5.186750	-3.164658	-2.222177
F	-4.012869	-1.563322	-3.065428
O	5.288862	1.583665	-1.505962
O	2.796546	-0.200162	2.072319
O	2.824219	1.548710	-1.641802
O	-2.510196	-1.336474	-0.820386
O	-3.434492	-0.470939	1.826543
O	-3.022965	1.887014	2.511393
C	3.945052	0.893755	0.308757
C	6.285727	1.139021	1.942767
C	6.445288	0.901994	0.448009
C	5.046678	0.470666	2.457187
C	5.174498	1.152282	-0.283789
C	3.959451	0.375622	1.685181
C	2.772225	1.139089	-0.467329
C	1.391233	0.979495	0.089843
C	-0.670669	-0.317004	0.271260
C	-1.239233	0.792737	0.917212
C	0.654159	-0.176724	-0.136964
C	0.799528	2.044031	0.738360
C	-0.517309	1.952037	1.152232
C	-1.422865	-1.599646	0.039357
C	-3.823573	1.479040	0.057432
C	-3.315427	-2.468492	-0.998227
C	-4.450834	-2.089970	-1.916683
H	6.263708	2.216181	2.144763
H	7.165812	0.753426	2.456505
H	6.713052	-0.145908	0.263647
H	7.242807	1.512534	0.024013
H	5.033962	0.080426	3.468568
H	1.361814	2.949711	0.922338
H	-0.966388	2.797486	1.652454
H	-0.771141	-2.353984	-0.405119
H	-1.760074	-2.007726	0.995861
H	-4.882858	1.499976	0.314094
H	-3.651931	0.842908	-0.802956
H	-3.473959	2.488470	-0.149368
H	-2.757533	-3.294806	-1.455623
H	-3.731821	-2.834470	-0.052028
H	4.354858	1.668529	-1.876664
H	2.863829	-0.467703	2.997911

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	1.733067
S2	O10	1.460757
S2	C21	1.798475
S2	O11	1.463731
S2	C26	1.773698
F3	C28	1.339813
F4	C28	1.337854
F5	C28	1.337455
O6	H43	1.008457
O6	C16	1.301106
O7	H44	0.965829
O7	C17	1.354161
O8	C18	1.244942
O9	C27	1.400532
O9	C25	1.410924
C12	C17	1.470786
C12	C18	1.427593
C12	C16	1.389059
C13	H29	1.096157
C13	C14	1.521822
C13	C15	1.498856
C13	H30	1.089569
C14	H31	1.097172
C14	H32	1.090215
C14	C16	1.487642
C15	H33	1.084131
C15	C17	1.336821
C18	C19	1.497681
C19	C22	1.389806
C19	C23	1.379828
C20	C22	1.393375
C20	C21	1.404295
C20	C25	1.504908
C21	C24	1.385780
C23	H34	1.081790
C23	C24	1.383406
C24	H35	1.080129
C25	H37	1.093224
C25	H36	1.091480
C26	H39	1.083694
C26	H38	1.090137
C26	H40	1.088092
C27	H42	1.096639
C27	C28	1.508638
C27	H41	1.096928

Solvation input


CPCM Dielectric	-0.05119973Eh
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	-2266.90124728	Eh
Nuclear Repulsion	3186.83958138	Eh
Electronic Energy	-5453.74082866	Eh
One Electron Energy	-9461.11947935	Eh
Two Electron Energy	4007.37865069	Eh
Potential Energy	-4526.79598786	Eh
Kinetic Energy	2259.89474058	Eh
Virial Ratio	2.00310037
Dispersion correction	-0.025763640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.72238	-26.89270	2.82968
y	12.89424	-13.14081	-0.24657
z	16.96904	-16.23028	0.73876
μ [Debye]			7.45993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90124728	Eh
Final Single Point Energy	-2266.92701092
CPCM Dielectric	-0.05119973	Eh
Nuclear Repulsion	3186.83958138	Eh
Dispersion correction	-0.025763640	Eh

Report data

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