flucetosulfuron_CONF43_gas

Title:	flucetosulfuron_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425599
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22FN5O8S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
flucetosulfuron_CONF43_gas
S	2.042016	-1.724816	1.424335
F	1.316047	2.843597	1.741034
O	0.748030	1.921837	-0.842945
O	2.064900	-0.690730	2.440971
O	2.650649	-3.006280	1.666476
O	-1.071221	3.479289	-2.031628
O	-0.269041	0.058978	-1.536905
O	0.655213	-3.356345	-0.654693
O	-2.537773	1.090233	2.460758
O	-5.247340	-0.182428	-1.082053
N	2.965031	0.625882	-1.718458
N	0.423399	-1.898941	1.079683
N	-1.375551	-2.432123	-0.290266
N	-1.926489	-0.664076	1.124330
N	-3.314787	-1.318889	-0.669692
C	1.508118	1.184130	0.099450
C	2.430894	0.197876	-0.586856
C	2.266966	2.195206	0.955301
C	2.716268	-1.079357	-0.093062
C	3.056509	3.232491	0.193814
C	3.550072	-1.917204	-0.816899
C	4.097508	-1.451310	-1.997355
C	3.772628	-0.168693	-2.401504
C	-0.142454	1.254130	-1.559014
C	-0.031359	-2.614115	-0.003390
C	-0.978084	2.161119	-2.446397
C	-2.229695	-1.419814	0.077611
C	-1.864950	3.660147	-0.886344
C	-2.782213	0.306475	1.427731
C	-4.153554	-0.344830	-0.358336
C	-3.938891	0.532678	0.698374
C	-1.371846	0.875480	3.243827
C	-5.469268	-1.060141	-2.174910
H	0.819812	0.656865	0.759622
H	2.915919	1.634377	1.630780
H	2.420006	3.819583	-0.465276
H	3.544303	3.906880	0.896879
H	3.828616	2.763877	-0.413012
H	3.756994	-2.916897	-0.463127
H	4.750881	-2.072470	-2.592900
H	-0.233480	-1.248443	1.525434
H	4.176670	0.240186	-3.320590
H	-1.958733	1.676651	-2.555569
H	-0.511226	2.159409	-3.436671
H	-1.962186	4.732207	-0.724326
H	-2.869196	3.236680	-1.013562
H	-1.420823	3.222441	0.014445
H	-4.632979	1.320143	0.948641
H	-0.461710	1.112482	2.693352
H	-1.454604	1.559038	4.084131
H	-1.313711	-0.146766	3.618604
H	-4.669774	-0.996205	-2.913612
H	-5.558706	-2.096951	-1.850085
H	-6.405383	-0.738395	-2.623307
H	-1.671070	-2.929918	-1.116997

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C19	1.781496
S1	N12	1.664039
S1	O4	1.450312
S1	O5	1.439172
F2	C18	1.393569
O3	C16	1.417764
O3	C24	1.323461
O6	C28	1.405130
O6	C26	1.385020
O7	C24	1.202041
O8	C25	1.202698
O9	C32	1.420810
O9	C29	1.319535
O10	C33	1.419144
O10	C30	1.321555
N11	C23	1.322919
N11	C17	1.322503
N12	C25	1.375255
N12	H41	1.026319
N13	C25	1.386460
N13	C27	1.374651
N13	H55	1.009265
N14	C29	1.329017
N14	C27	1.326158
N15	C30	1.322597
N15	C27	1.321390
C16	C18	1.526632
C16	C17	1.515001
C16	H34	1.089771
C17	C19	1.398783
C18	C20	1.509702
C18	H35	1.091761
C19	C21	1.386058
C20	H37	1.089515
C20	H36	1.088215
C20	H38	1.088111
C21	C22	1.382107
C21	H39	1.080443
C22	C23	1.383470
C22	H40	1.080467
C23	H42	1.084044
C24	C26	1.519327
C26	H43	1.099227
C26	H44	1.094807
C28	H46	1.097278
C28	H47	1.095562
C28	H45	1.088585
C29	C31	1.386014
C30	C31	1.390229
C31	H48	1.079117
C32	H51	1.090332
C32	H49	1.089743
C32	H50	1.086375
C33	H52	1.090394
C33	H53	1.090177
C33	H54	1.086688

Total SCF energy

	Value	Units
Total Energy	-2072.96134861	Eh
Nuclear Repulsion	4194.55772152	Eh
Electronic Energy	-6267.51907013	Eh
One Electron Energy	-11190.79038176	Eh
Two Electron Energy	4923.27131163	Eh
Potential Energy	-4138.48045282	Eh
Kinetic Energy	2065.51910421	Eh
Virial Ratio	2.00360309
Dispersion correction	-0.039308290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.43213	8.53678	-0.89535
y	15.35577	-14.71759	0.63818
z	-8.18320	6.99840	-1.18480
μ [Debye]			4.10851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.96134861	Eh
Final Single Point Energy	-2073.0006569
Nuclear Repulsion	4194.55772152	Eh
Dispersion correction	-0.039308290	Eh

Report data

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