tembotrione_CONF9_water

Title:	tembotrione_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376200
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_CONF9_water
Cl	0.959458	-0.030772	-1.939204
S	-3.687424	1.801162	0.412244
F	-0.171133	-3.280322	-0.000700
F	-1.893159	-4.165941	-0.930776
F	-1.888586	-3.806964	1.194139
O	5.109580	1.748442	-0.196435
O	1.416345	-0.641561	1.463266
O	2.858933	2.810259	-0.218310
O	-1.658010	-1.437012	-1.411661
O	-4.280912	0.464765	0.390450
O	-3.958497	2.631444	1.584477
C	3.149022	0.560978	0.376806
C	4.659685	-1.828645	0.034962
C	5.393330	-0.538586	0.375679
C	3.317763	-1.859652	0.703774
C	4.515909	0.646538	0.170224
C	2.622145	-0.728477	0.851034
C	2.353514	1.712927	0.078677
C	0.859552	1.669413	0.120433
C	-1.286542	0.851866	-0.713837
C	-1.904743	1.681187	0.230978
C	0.107552	0.889297	-0.748667
C	0.206071	2.488038	1.024511
C	-1.173962	2.497758	1.081036
C	-2.005752	-0.090930	-1.656368
C	-4.199352	2.704653	-1.025711
C	-2.110335	-1.929446	-0.178145
C	-1.510275	-3.299888	0.014352
H	5.263455	-2.676268	0.358100
H	4.562191	-1.919305	-1.053409
H	6.307387	-0.426001	-0.207881
H	5.686883	-0.544935	1.432623
H	2.922000	-2.800034	1.070465
H	0.773530	3.112863	1.701147
H	-1.665139	3.142545	1.794568
H	-3.086948	0.033958	-1.621563
H	-1.700621	0.124169	-2.681057
H	-3.710659	3.676927	-1.026391
H	-5.280293	2.833126	-0.961459
H	-3.947013	2.159269	-1.932842
H	-1.795967	-1.304317	0.666288
H	-3.201178	-2.020997	-0.143791
H	4.401675	2.456112	-0.265058
H	1.101391	-1.527325	1.682408

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	1.729060
S2	O10	1.462416
S2	C21	1.795885
S2	O11	1.461841
S2	C26	1.773719
F3	C28	1.339370
F4	C28	1.337877
F5	C28	1.338709
O6	H43	1.003312
O6	C16	1.304253
O7	C17	1.355115
O7	H44	0.965296
O8	C18	1.244101
O9	C27	1.403086
O9	C25	1.411645
C12	C16	1.385055
C12	C18	1.431328
C12	C17	1.471457
C13	C14	1.522687
C13	H29	1.089689
C13	C15	1.499675
C13	H30	1.096483
C14	H31	1.090283
C14	H32	1.096971
C14	C16	1.488824
C15	C17	1.336086
C15	H33	1.084163
C18	C19	1.495179
C19	C22	1.389036
C19	C23	1.383670
C20	C22	1.395031
C20	C21	1.400936
C20	C25	1.514758
C21	C24	1.386877
C23	H34	1.081782
C23	C24	1.381224
C24	H35	1.079876
C25	H36	1.088941
C25	H37	1.090578
C26	H40	1.088120
C26	H39	1.090444
C26	H38	1.088181
C27	H41	1.096668
C27	H42	1.095217
C27	C28	1.508389

Solvation input


CPCM Dielectric	-0.05205124Eh
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	-2266.90215598	Eh
Nuclear Repulsion	3315.70618423	Eh
Electronic Energy	-5582.60834020	Eh
One Electron Energy	-9718.12655847	Eh
Two Electron Energy	4135.51821827	Eh
Potential Energy	-4526.78736915	Eh
Kinetic Energy	2259.88521318	Eh
Virial Ratio	2.00310500
Dispersion correction	-0.027982558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.81261	-8.13548	0.67713
y	14.51062	-13.97923	0.53139
z	1.68090	-2.48363	-0.80273
μ [Debye]			2.99162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90215598	Eh
Final Single Point Energy	-2266.93013854
CPCM Dielectric	-0.05205124	Eh
Nuclear Repulsion	3315.70618423	Eh
Dispersion correction	-0.027982558	Eh

Report data

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