tembotrione_CONF58_octanol

Title:	tembotrione_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376256
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_octanol
Cl	1.209054	-0.303119	-1.597956
S	-3.414661	1.600579	0.752588
F	-3.540748	-4.247969	0.299902
F	-2.144072	-4.290982	-1.344511
F	-3.761642	-2.878096	-1.348956
O	5.279685	2.062337	-0.624593
O	2.017639	-0.233441	1.840154
O	2.949832	2.931618	-0.566493
O	-1.225990	-1.751159	-0.746594
O	-3.921506	0.244987	0.954305
O	-3.660744	2.580744	1.805192
C	3.509272	0.857293	0.367076
C	5.184240	-1.435522	0.269623
C	5.833707	-0.057999	0.287223
C	3.938688	-1.436550	1.105350
C	4.833250	1.006050	-0.009094
C	3.156244	-0.353019	1.123805
C	2.580889	1.870497	-0.036923
C	1.104711	1.714806	0.152330
C	-1.018393	0.619528	-0.366669
C	-1.640720	1.558722	0.464618
C	0.365108	0.743831	-0.510147
C	0.444930	2.633491	0.950852
C	-0.924238	2.557989	1.109564
C	-1.726628	-0.484401	-1.123381
C	-4.077304	2.251340	-0.763544
C	-1.978434	-2.487073	0.175643
C	-2.860111	-3.477700	-0.557854
H	5.895434	-2.171936	0.643222
H	4.963482	-1.721605	-0.766035
H	6.660446	0.008885	-0.421231
H	6.246898	0.148790	1.282274
H	3.681651	-2.315502	1.685764
H	1.002254	3.408341	1.460449
H	-1.422804	3.282949	1.736373
H	-2.805010	-0.430107	-1.000838
H	-1.531773	-0.358388	-2.190779
H	-5.160198	2.312238	-0.644937
H	-3.837388	1.598764	-1.601176
H	-3.669325	3.245677	-0.935607
H	-1.290108	-3.049587	0.811754
H	-2.596185	-1.865093	0.829101
H	4.504653	2.692494	-0.730018
H	1.798201	-1.079648	2.249211

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	1.729647
S2	O10	1.461236
S2	C21	1.797650
S2	O11	1.459197
S2	C26	1.777988
F3	C28	1.338778
F4	C28	1.339018
F5	C28	1.340942
O6	H43	1.004434
O6	C16	1.301494
O7	C17	1.350510
O7	H44	0.965167
O8	C18	1.241991
O9	C27	1.399379
O9	C25	1.413253
C12	C18	1.432373
C12	C16	1.384395
C12	C17	1.470416
C13	C15	1.499947
C13	C14	1.523052
C13	H29	1.089807
C13	H30	1.096889
C14	H31	1.090815
C14	H32	1.097094
C14	C16	1.490275
C15	C17	1.336637
C15	H33	1.084207
C18	C19	1.496382
C19	C22	1.388770
C19	C23	1.384533
C20	C22	1.396464
C20	C21	1.400148
C20	C25	1.514222
C21	C24	1.388465
C23	H34	1.081985
C23	C24	1.380403
C24	H35	1.080289
C25	H37	1.092331
C25	H36	1.086680
C26	H39	1.088597
C26	H38	1.091071
C26	H40	1.088466
C27	H42	1.093381
C27	H41	1.093093
C27	C28	1.515491

Solvation input


CPCM Dielectric	-0.04372602Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90426204	Eh
Nuclear Repulsion	3238.34387011	Eh
Electronic Energy	-5505.24813215	Eh
One Electron Energy	-9563.61414541	Eh
Two Electron Energy	4058.36601326	Eh
Potential Energy	-4526.80017525	Eh
Kinetic Energy	2259.89591321	Eh
Virial Ratio	2.00310118
Dispersion correction	-0.026242131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.16001	-17.77164	1.38836
y	14.65620	-14.49855	0.15765
z	6.67084	-6.90329	-0.23245
μ [Debye]			3.60043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90426204	Eh
Final Single Point Energy	-2266.93050417
CPCM Dielectric	-0.04372602	Eh
Nuclear Repulsion	3238.34387011	Eh
Dispersion correction	-0.026242131	Eh

Report data

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