flucetosulfuron_CONF59_gas

Title:	flucetosulfuron_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425591
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_CONF59_gas
S	1.947114	-1.734735	1.355969
F	1.315262	2.785378	1.979931
O	0.713966	2.074760	-0.694926
O	1.982235	-0.766027	2.434465
O	2.547288	-3.033373	1.516843
O	-0.267229	3.666363	-2.587220
O	-0.471938	0.315587	-1.396579
O	0.555615	-3.181608	-0.847064
O	-2.707275	0.761849	2.822981
O	-5.626771	-0.488474	-0.558478
N	2.851534	0.770936	-1.668922
N	0.330047	-1.871763	1.002417
N	-1.491784	-2.367187	-0.345968
N	-2.064501	-0.788918	1.269149
N	-3.554211	-1.430921	-0.445767
C	1.436194	1.255424	0.206889
C	2.333852	0.293465	-0.548051
C	2.232507	2.178459	1.127596
C	2.621095	-1.007395	-0.124163
C	3.037204	3.251252	0.432968
C	3.445476	-1.810191	-0.896883
C	3.981418	-1.289216	-2.059109
C	3.648672	0.009118	-2.400153
C	-0.197674	1.484533	-1.452882
C	-0.135329	-2.518974	-0.117822
C	-0.907754	2.456942	-2.379713
C	-2.396633	-1.481502	0.188829
C	0.856348	3.578267	-3.428014
C	-2.979613	0.048119	1.747519
C	-4.453644	-0.591507	0.041310
C	-4.225640	0.199954	1.160696
C	-1.423404	0.664173	3.422683
C	-5.867564	-1.280365	-1.710646
H	0.729927	0.705598	0.828971
H	2.879444	1.550798	1.743686
H	3.779119	2.811117	-0.230791
H	2.404063	3.911569	-0.156676
H	3.564583	3.849619	1.175144
H	3.652544	-2.826736	-0.595221
H	4.627844	-1.881164	-2.690807
H	-0.333391	-1.278219	1.515998
H	4.037350	0.459046	-3.306499
H	-1.880492	2.671414	-1.924799
H	-1.112604	1.913118	-3.312833
H	0.591571	3.184562	-4.417772
H	1.243292	4.587823	-3.556897
H	1.652140	2.953373	-3.009905
H	-4.966512	0.880712	1.550404
H	-1.169744	-0.362491	3.688348
H	-0.642951	1.076416	2.782447
H	-1.477736	1.261425	4.328521
H	-5.158152	-1.060157	-2.508849
H	-5.818105	-2.346401	-1.487192
H	-6.872189	-1.024685	-2.036840
H	-1.808392	-2.818428	-1.191026

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	1.781590
S1	N12	1.660928
S1	O4	1.450097
S1	O5	1.439635
F2	C18	1.391461
O3	C16	1.416402
O3	C24	1.324369
O6	C28	1.406101
O6	C26	1.384208
O7	C24	1.202009
O8	C25	1.203446
O9	C32	1.420390
O9	C29	1.319165
O10	C33	1.418649
O10	C30	1.321586
N11	C17	1.323754
N11	C23	1.323063
N12	C25	1.374915
N12	H41	1.027721
N13	C25	1.383857
N13	C27	1.374481
N13	H55	1.008951
N14	C29	1.329247
N14	C27	1.325547
N15	C30	1.323193
N15	C27	1.321082
C16	C18	1.527681
C16	C17	1.516934
C16	H34	1.090004
C17	C19	1.398008
C18	C20	1.510275
C18	H35	1.091812
C19	C21	1.386067
C20	H38	1.089494
C20	H36	1.088454
C20	H37	1.088378
C21	C22	1.381817
C21	H39	1.080389
C22	C23	1.383005
C22	H40	1.080422
C23	H42	1.083960
C24	C26	1.519476
C26	H44	1.099282
C26	H43	1.095064
C28	H45	1.097603
C28	H47	1.094803
C28	H46	1.088825
C29	C31	1.385640
C30	C31	1.389756
C31	H48	1.078979
C32	H49	1.090395
C32	H50	1.090391
C32	H51	1.086372
C33	H52	1.090360
C33	H53	1.090326
C33	H54	1.086759

Total SCF energy

	Value	Units
Total Energy	-2072.96319549	Eh
Nuclear Repulsion	4134.10213791	Eh
Electronic Energy	-6207.06533340	Eh
One Electron Energy	-11070.07310523	Eh
Two Electron Energy	4863.00777183	Eh
Potential Energy	-4138.48043397	Eh
Kinetic Energy	2065.51723848	Eh
Virial Ratio	2.00360489
Dispersion correction	-0.037239617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88730	2.46131	-0.42599
y	14.88958	-14.33611	0.55347
z	-13.68249	12.10746	-1.57503
μ [Debye]			4.37936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.96319549	Eh
Final Single Point Energy	-2073.00043511
Nuclear Repulsion	4134.10213791	Eh
Dispersion correction	-0.037239617	Eh

Report data

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