flucetosulfuron_CONF84_gas

Title:	flucetosulfuron_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425582
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_CONF84_gas
S	1.969297	-1.796416	1.343784
F	1.726456	2.807345	1.998784
O	1.161373	2.143224	-0.663462
O	2.045702	-0.850296	2.440506
O	2.450202	-3.143780	1.503700
O	-1.478334	2.332875	-3.046102
O	-0.209630	0.520816	-1.366505
O	0.540723	-3.090962	-0.927094
O	-2.544388	1.004906	2.727737
O	-5.518221	-0.109704	-0.655924
N	3.205735	0.677175	-1.588068
N	0.359269	-1.790115	0.933072
N	-1.458384	-2.145840	-0.464960
N	-1.967210	-0.560071	1.163682
N	-3.482347	-1.129491	-0.554822
C	1.780317	1.252186	0.248490
C	2.609268	0.224577	-0.496866
C	2.620558	2.085645	1.212344
C	2.755246	-1.107245	-0.097989
C	3.594130	3.046500	0.572558
C	3.521819	-1.968725	-0.867552
C	4.140379	-1.474971	-2.000125
C	3.947314	-0.141746	-2.315474
C	0.181842	1.652012	-1.420001
C	-0.120562	-2.390382	-0.206084
C	-0.339297	2.720786	-2.363306
C	-2.326496	-1.231631	0.078385
C	-2.649741	2.379181	-2.273305
C	-2.848430	0.307443	1.649613
C	-4.349509	-0.262850	-0.057904
C	-4.089715	0.511019	1.067457
C	-1.262199	0.854494	3.320293
C	-5.786971	-0.879489	-1.817635
H	1.007513	0.760239	0.839014
H	3.144813	1.391446	1.872251
H	4.120979	3.601612	1.347932
H	4.334973	2.511526	-0.018290
H	3.092942	3.757606	-0.080976
H	3.620586	-3.007344	-0.586999
H	4.744757	-2.112396	-2.629248
H	-0.272242	-1.154798	1.435964
H	4.405633	0.289048	-3.198366
H	0.447035	2.914190	-3.100699
H	-0.475456	3.656371	-1.799788
H	-2.847670	3.389691	-1.893208
H	-3.477979	2.090876	-2.919395
H	-2.628646	1.692742	-1.421365
H	-4.804811	1.214142	1.465726
H	-0.468665	1.234218	2.675532
H	-1.286977	1.452898	4.226676
H	-1.048614	-0.181582	3.584559
H	-6.783326	-0.587101	-2.138491
H	-5.071418	-0.672918	-2.614287
H	-5.771842	-1.949098	-1.607275
H	-1.787351	-2.571509	-1.318476

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	1.780837
S1	N12	1.661600
S1	O4	1.450441
S1	O5	1.439525
F2	C18	1.392393
O3	C16	1.417285
O3	C24	1.331586
O6	C28	1.404120
O6	C26	1.383507
O7	C24	1.198214
O8	C25	1.203314
O9	C32	1.420477
O9	C29	1.319563
O10	C33	1.419284
O10	C30	1.321730
N11	C17	1.323382
N11	C23	1.322759
N12	C25	1.374131
N12	H41	1.027295
N13	C25	1.384408
N13	C27	1.372815
N13	H55	1.008912
N14	C29	1.328630
N14	C27	1.325877
N15	C30	1.322862
N15	C27	1.321883
C16	C18	1.526327
C16	C17	1.516145
C16	H34	1.089934
C17	C19	1.397914
C18	C20	1.510103
C18	H35	1.091894
C19	C21	1.386365
C20	H36	1.089460
C20	H37	1.088185
C20	H38	1.088103
C21	C22	1.381713
C21	H39	1.080368
C22	C23	1.383549
C22	H40	1.080453
C23	H42	1.084038
C24	C26	1.517791
C26	H44	1.100641
C26	H43	1.095204
C28	H45	1.097625
C28	H47	1.094278
C28	H46	1.089280
C29	C31	1.386051
C30	C31	1.390253
C31	H48	1.079056
C32	H49	1.090689
C32	H51	1.090371
C32	H50	1.086385
C33	H53	1.090570
C33	H54	1.090203
C33	H52	1.086813

Total SCF energy

	Value	Units
Total Energy	-2072.96392305	Eh
Nuclear Repulsion	4149.35580636	Eh
Electronic Energy	-6222.31972941	Eh
One Electron Energy	-11100.49022933	Eh
Two Electron Energy	4878.17049992	Eh
Potential Energy	-4138.47518494	Eh
Kinetic Energy	2065.51126189	Eh
Virial Ratio	2.00360814
Dispersion correction	-0.037929699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.08962	8.50237	-0.58725
y	14.34814	-13.37499	0.97315
z	-9.15906	8.18937	-0.96968
μ [Debye]			3.79756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.96392305	Eh
Final Single Point Energy	-2073.00185275
Nuclear Repulsion	4149.35580636	Eh
Dispersion correction	-0.037929699	Eh

Report data

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