tembotrione_CONF7_water

Title:	tembotrione_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376208
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_CONF7_water
Cl	1.151828	-1.671275	0.432101
S	-3.560056	1.194312	1.127550
F	-3.518027	-1.571965	-2.650894
F	-1.633401	-2.385752	-3.310460
F	-1.686184	-0.564675	-2.156751
O	4.822546	0.774630	-1.538764
O	2.227529	0.981256	2.373377
O	2.392155	1.217034	-1.712463
O	-2.725566	-1.983082	0.069463
O	-3.941547	0.259265	2.182883
O	-3.751468	2.619568	1.396658
C	3.388263	0.666033	0.333718
C	5.479441	-0.728434	1.677366
C	5.837543	0.206351	0.530145
C	4.298158	-0.199472	2.435034
C	4.632439	0.559931	-0.268175
C	3.325146	0.446919	1.785632
C	2.265002	0.947088	-0.503325
C	0.854126	0.942449	-0.002900
C	-1.149738	-0.247852	0.741147
C	-1.825381	0.981383	0.692824
C	0.202274	-0.219027	0.397857
C	0.140576	2.124681	-0.063128
C	-1.190892	2.151359	0.306128
C	-1.840112	-1.548773	1.085458
C	-4.464768	0.801650	-0.341704
C	-2.134094	-2.618055	-1.035846
C	-2.244070	-1.773865	-2.287354
H	6.340453	-0.825099	2.337669
H	5.280399	-1.732276	1.284430
H	6.598184	-0.223945	-0.121659
H	6.247657	1.142865	0.927292
H	4.241336	-0.343005	3.508141
H	0.626204	3.037280	-0.381570
H	-1.720459	3.091999	0.276797
H	-1.105925	-2.323030	1.306974
H	-2.436750	-1.428400	1.983254
H	-4.089903	1.391564	-1.175336
H	-5.505038	1.063437	-0.144214
H	-4.388590	-0.259360	-0.548660
H	-1.080458	-2.859438	-0.871046
H	-2.653557	-3.561346	-1.225343
H	3.931000	1.027281	-1.928981
H	2.220033	0.753792	3.311660

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	1.735468
S2	C21	1.800951
S2	O11	1.463015
S2	O10	1.460677
S2	C26	1.769575
F3	C28	1.340109
F4	C28	1.339428
F5	C28	1.338071
O6	C16	1.302549
O6	H43	1.005463
O7	H44	0.965490
O7	C17	1.354889
O8	C18	1.245413
O9	C27	1.405254
O9	C25	1.415945
C12	C16	1.386184
C12	C18	1.428758
C12	C17	1.469711
C13	C15	1.499764
C13	H29	1.089351
C13	H30	1.096228
C13	C14	1.522556
C14	C16	1.488156
C14	H31	1.090219
C14	H32	1.096803
C15	C17	1.336524
C15	H33	1.084154
C18	C19	1.497003
C19	C23	1.382192
C19	C22	1.390879
C20	C21	1.403512
C20	C25	1.512469
C20	C22	1.395212
C21	C24	1.385985
C23	H34	1.081701
C23	C24	1.381980
C24	H35	1.079863
C25	H36	1.089759
C25	H37	1.084668
C26	H40	1.083686
C26	H38	1.087872
C26	H39	1.090732
C27	H41	1.093423
C27	C28	1.513613
C27	H42	1.093412

Solvation input


CPCM Dielectric	-0.04997274Eh
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	-2266.89842334	Eh
Nuclear Repulsion	3322.59645341	Eh
Electronic Energy	-5589.49487674	Eh
One Electron Energy	-9732.23037552	Eh
Two Electron Energy	4142.73549878	Eh
Potential Energy	-4526.80327376	Eh
Kinetic Energy	2259.90485043	Eh
Virial Ratio	2.00309463
Dispersion correction	-0.028205949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.08526	-14.64739	2.43787
y	4.95992	-6.46205	-1.50213
z	14.56317	-14.18799	0.37519
μ [Debye]			7.34064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.89842334	Eh
Final Single Point Energy	-2266.92662929
CPCM Dielectric	-0.04997274	Eh
Nuclear Repulsion	3322.59645341	Eh
Dispersion correction	-0.028205949	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License