tembotrione_CONF39_gas

Title:	tembotrione_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376312
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_CONF39_gas
Cl	1.018201	-1.852721	0.614692
S	-3.158006	1.806083	0.936479
F	-2.444542	-3.509602	-2.895414
F	-3.696413	-1.798609	-2.489702
F	-3.994045	-3.626506	-1.396386
O	5.122900	0.116404	-1.509075
O	2.383116	0.943174	2.202665
O	2.668972	-0.101745	-1.730662
O	-2.735302	-1.686000	0.103588
O	-3.519809	1.206662	2.210888
O	-3.159105	3.254348	0.803918
C	3.649561	0.732805	0.224648
C	5.821384	2.151585	1.390885
C	6.122453	0.978939	0.465234
C	4.567720	1.892460	2.172719
C	4.913417	0.594287	-0.320775
C	3.554819	1.233427	1.601383
C	2.530236	0.383080	-0.601651
C	1.128264	0.685478	-0.172123
C	-1.035457	-0.060708	0.675549
C	-1.505138	1.246350	0.467666
C	0.297934	-0.298702	0.347710
C	0.624409	1.953836	-0.374233
C	-0.688599	2.239918	-0.044995
C	-1.929558	-1.185205	1.149605
C	-4.223039	1.160031	-0.339404
C	-2.049469	-2.376653	-0.896236
C	-3.063707	-2.830961	-1.922145
H	5.734326	3.072990	0.802507
H	6.665905	2.300719	2.063699
H	6.415159	0.105340	1.059971
H	6.947667	1.193917	-0.214247
H	4.496832	2.250728	3.193219
H	1.262179	2.730067	-0.776204
H	-1.072244	3.240750	-0.179348
H	-1.329264	-1.984087	1.591466
H	-2.614471	-0.832950	1.914477
H	-3.914158	1.565274	-1.299929
H	-5.229051	1.504400	-0.101890
H	-4.189572	0.075793	-0.355009
H	-1.302941	-1.757091	-1.409560
H	-1.528833	-3.259134	-0.503021
H	4.218561	-0.118798	-1.887692
H	2.344184	1.368668	3.063934

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	1.733505
S2	C21	1.806948
S2	O11	1.454319
S2	O10	1.454072
S2	C26	1.783131
F3	C28	1.338347
F4	C28	1.337232
F5	C28	1.332232
O6	H43	1.008216
O6	C16	1.297811
O7	C17	1.348583
O7	H44	0.961429
O8	C18	1.236515
O9	C27	1.395355
O9	C25	1.412151
C12	C18	1.434561
C12	C16	1.383476
C12	C17	1.467991
C13	C14	1.523998
C13	H29	1.096702
C13	C15	1.500028
C13	H30	1.090016
C14	H32	1.090361
C14	H31	1.096615
C14	C16	1.492493
C15	C17	1.336682
C15	H33	1.083883
C18	C19	1.497152
C19	C22	1.388627
C19	C23	1.379656
C20	C22	1.393575
C20	C21	1.404356
C20	C25	1.512825
C21	C24	1.384462
C23	H34	1.082066
C23	C24	1.383557
C24	H35	1.080231
C25	H36	1.092615
C25	H37	1.085458
C26	H40	1.084867
C26	H39	1.089524
C26	H38	1.087308
C27	H42	1.097476
C27	C28	1.512469
C27	H41	1.097571

Total SCF energy

	Value	Units
Total Energy	-2266.87574369	Eh
Nuclear Repulsion	3221.76874573	Eh
Electronic Energy	-5488.64448942	Eh
One Electron Energy	-9529.50304372	Eh
Two Electron Energy	4040.85855431	Eh
Potential Energy	-4526.87156908	Eh
Kinetic Energy	2259.99582539	Eh
Virial Ratio	2.00304422
Dispersion correction	-0.026366821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.07736	-21.95499	2.12237
y	21.61960	-21.27117	0.34843
z	11.76469	-11.34856	0.41613
μ [Debye]			5.56823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87574369	Eh
Final Single Point Energy	-2266.90211051
Nuclear Repulsion	3221.76874573	Eh
Dispersion correction	-0.026366821	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License