tembotrione_CONF58_water

Title:	tembotrione_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376212
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_CONF58_water
Cl	1.229071	-0.280864	-1.595877
S	-3.413071	1.587650	0.740477
F	-3.572342	-4.208853	0.304555
F	-2.175398	-4.284867	-1.336821
F	-3.753473	-2.830546	-1.340825
O	5.283035	2.061697	-0.627306
O	2.023671	-0.216746	1.872311
O	2.955990	2.956195	-0.537366
O	-1.199791	-1.758794	-0.733793
O	-3.918583	0.232174	0.956424
O	-3.674022	2.570477	1.789929
C	3.508110	0.870097	0.378101
C	5.155832	-1.439846	0.244487
C	5.821007	-0.070124	0.272264
C	3.919456	-1.434386	1.093379
C	4.830249	1.006049	-0.008641
C	3.151675	-0.341719	1.131425
C	2.583998	1.889009	-0.018424
C	1.107668	1.728958	0.162845
C	-1.005810	0.616694	-0.362077
C	-1.637411	1.551836	0.467171
C	0.376147	0.754248	-0.503812
C	0.439042	2.641855	0.960222
C	-0.930303	2.556968	1.113024
C	-1.701474	-0.493229	-1.120481
C	-4.069120	2.223830	-0.782149
C	-1.963465	-2.489665	0.187331
C	-2.869970	-3.454705	-0.549000
H	5.861338	-2.188210	0.603253
H	4.921098	-1.710506	-0.791756
H	6.645317	-0.005582	-0.438365
H	6.239139	0.122298	1.267794
H	3.659122	-2.312878	1.672101
H	0.988699	3.419586	1.473099
H	-1.434059	3.280508	1.736536
H	-2.780388	-0.443319	-1.009465
H	-1.497326	-0.370050	-2.185119
H	-5.152889	2.277312	-0.670703
H	-3.817104	1.567231	-1.612657
H	-3.664849	3.219011	-0.955831
H	-1.283173	-3.071014	0.813027
H	-2.561851	-1.859434	0.848958
H	4.516425	2.699905	-0.721315
H	1.812083	-1.065176	2.282035

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	1.729608
S2	O10	1.462700
S2	C21	1.796927
S2	O11	1.461299
S2	C26	1.775814
F3	C28	1.338141
F4	C28	1.338754
F5	C28	1.340574
O6	H43	1.001917
O6	C16	1.304666
O7	C17	1.355331
O7	H44	0.965648
O8	C18	1.243610
O9	C27	1.402084
O9	C25	1.415227
C12	C18	1.431571
C12	C16	1.384234
C12	C17	1.470728
C13	C15	1.499758
C13	C14	1.522947
C13	H29	1.089266
C13	H30	1.096429
C14	H31	1.090251
C14	H32	1.096786
C14	C16	1.489516
C15	C17	1.335985
C15	H33	1.083716
C18	C19	1.496003
C19	C22	1.389106
C19	C23	1.384287
C20	C22	1.396000
C20	C21	1.400379
C20	C25	1.513623
C21	C24	1.388315
C23	H34	1.081680
C23	C24	1.380456
C24	H35	1.079837
C25	H37	1.091010
C25	H36	1.085758
C26	H39	1.088291
C26	H38	1.090796
C26	H40	1.088111
C27	H42	1.092249
C27	H41	1.091906
C27	C28	1.515004

Solvation input


CPCM Dielectric	-0.05296868Eh
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	-2266.89953007	Eh
Nuclear Repulsion	3240.42987442	Eh
Electronic Energy	-5507.32940449	Eh
One Electron Energy	-9567.87701259	Eh
Two Electron Energy	4060.54760810	Eh
Potential Energy	-4526.78547379	Eh
Kinetic Energy	2259.88594372	Eh
Virial Ratio	2.00310351
Dispersion correction	-0.026313793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.19198	-17.71669	1.47530
y	14.33969	-14.26705	0.07263
z	6.52959	-6.84030	-0.31071
μ [Debye]			3.83661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.89953007	Eh
Final Single Point Energy	-2266.92584386
CPCM Dielectric	-0.05296868	Eh
Nuclear Repulsion	3240.42987442	Eh
Dispersion correction	-0.026313793	Eh

Report data

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