tembotrione_CONF35_gas

Title:	tembotrione_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376316
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_CONF35_gas
Cl	0.928577	-0.417274	-1.655850
S	-3.643889	2.049765	0.152709
F	-2.198653	-3.617635	1.172282
F	-0.219690	-3.518293	0.333294
F	-1.659746	-4.912987	-0.466236
O	5.160562	1.750137	-0.197937
O	1.348176	-0.407992	1.476135
O	2.964242	2.815984	-0.473723
O	-1.789072	-1.398405	-0.413346
O	-3.915227	3.330853	0.781325
O	-4.301446	1.704949	-1.098304
C	3.155440	0.647076	0.378666
C	4.655690	-1.769133	0.412769
C	5.382710	-0.452603	0.653777
C	3.279404	-1.715060	1.004501
C	4.532614	0.707599	0.252693
C	2.589174	-0.571465	0.971972
C	2.402117	1.776550	-0.096877
C	0.907040	1.793051	-0.130937
C	-1.261930	0.849594	-0.726052
C	-1.862722	1.909938	-0.044020
C	0.131128	0.832652	-0.768152
C	0.267911	2.856274	0.487722
C	-1.111517	2.918453	0.538062
C	-2.006148	-0.321474	-1.306411
C	-3.993866	0.777560	1.359169
C	-1.985822	-2.654106	-0.976357
C	-1.512663	-3.680624	0.029963
H	5.230282	-2.582304	0.856483
H	4.614580	-1.975980	-0.663536
H	6.334345	-0.405475	0.123216
H	5.604024	-0.344546	1.722293
H	2.856212	-2.607856	1.449603
H	0.859198	3.633070	0.952881
H	-1.599445	3.743586	1.036485
H	-3.069511	-0.122368	-1.434112
H	-1.607298	-0.550430	-2.301290
H	-3.493834	1.028211	2.291761
H	-3.659034	-0.195314	1.007356
H	-5.073054	0.772184	1.508895
H	-3.039394	-2.854716	-1.215653
H	-1.407098	-2.784037	-1.901125
H	4.451580	2.442632	-0.394782
H	0.933815	-1.266266	1.606684

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	1.728076
S2	O10	1.452573
S2	C21	1.797445
S2	O11	1.454755
S2	C26	1.787886
F3	C28	1.333957
F4	C28	1.337961
F5	C28	1.336625
O6	C16	1.297795
O6	H43	1.010422
O7	C17	1.349437
O7	H44	0.961963
O8	C18	1.240331
O9	C27	1.390136
O9	C25	1.415792
C12	C16	1.384247
C12	C18	1.438523
C12	C17	1.468847
C13	C14	1.523120
C13	H29	1.090085
C13	H30	1.096772
C13	C15	1.499078
C14	H31	1.090562
C14	C16	1.493185
C14	H32	1.096532
C15	C17	1.336146
C15	H33	1.083648
C18	C19	1.495556
C19	C22	1.389406
C19	C23	1.386242
C20	C22	1.393797
C20	C21	1.396584
C20	C25	1.504020
C21	C24	1.385724
C23	H34	1.081390
C23	C24	1.381746
C24	H35	1.080437
C25	H36	1.089354
C25	H37	1.096032
C26	H38	1.087468
C26	H40	1.089538
C26	H39	1.087368
C27	H42	1.098635
C27	H41	1.098873
C27	C28	1.513373

Total SCF energy

	Value	Units
Total Energy	-2266.87561997	Eh
Nuclear Repulsion	3294.36317904	Eh
Electronic Energy	-5561.23879902	Eh
One Electron Energy	-9674.58291867	Eh
Two Electron Energy	4113.34411966	Eh
Potential Energy	-4526.87633016	Eh
Kinetic Energy	2260.00071019	Eh
Virial Ratio	2.00304199
Dispersion correction	-0.026810900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.04797	-9.33680	0.71117
y	8.22180	-9.91061	-1.68881
z	5.70574	-5.21932	0.48641
μ [Debye]			4.81900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87561997	Eh
Final Single Point Energy	-2266.90243088
Nuclear Repulsion	3294.36317904	Eh
Dispersion correction	-0.026810900	Eh

Report data

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