flucetosulfuron_CONF80_gas

Title:	flucetosulfuron_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425584
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_CONF80_gas
S	1.987802	-1.788394	1.353251
F	1.640673	2.798440	2.025093
O	1.093729	2.137371	-0.650655
O	2.058086	-0.844422	2.452254
O	2.491150	-3.128522	1.503881
O	-1.406378	2.230626	-3.190456
O	-0.208964	0.477700	-1.395838
O	0.555695	-3.094321	-0.910824
O	-2.537147	0.971775	2.770969
O	-5.510378	-0.132245	-0.615150
N	3.163133	0.716571	-1.576227
N	0.373398	-1.805276	0.957290
N	-1.448395	-2.166177	-0.433974
N	-1.957924	-0.585992	1.200169
N	-3.473512	-1.151064	-0.519304
C	1.726786	1.257361	0.262210
C	2.578166	0.248783	-0.485196
C	2.548968	2.104255	1.229969
C	2.750642	-1.081397	-0.091936
C	3.495810	3.093861	0.594242
C	3.528368	-1.926118	-0.868896
C	4.132593	-1.417070	-2.002431
C	3.915633	-0.085857	-2.310590
C	0.154496	1.618731	-1.439989
C	-0.107230	-2.402656	-0.182991
C	-0.358224	2.672312	-2.403843
C	-2.316995	-1.254468	0.112869
C	-2.643812	2.183356	-2.529239
C	-2.839699	0.279256	1.689613
C	-4.340902	-0.286364	-0.018804
C	-4.081051	0.484195	1.108371
C	-1.255856	0.819089	3.365077
C	-5.781612	-0.900138	-1.777219
H	0.962366	0.747768	0.848829
H	3.092401	1.418432	1.882885
H	4.020662	3.647611	1.371945
H	4.239652	2.583219	-0.014035
H	2.972208	3.804748	-0.041759
H	3.646383	-2.964139	-0.593547
H	4.744354	-2.041213	-2.637688
H	-0.260922	-1.179409	1.468221
H	4.365144	0.357722	-3.191682
H	0.472086	2.936548	-3.066525
H	-0.603449	3.582149	-1.834917
H	-3.393144	1.894806	-3.264972
H	-2.665439	1.451905	-1.716630
H	-2.925855	3.162067	-2.120218
H	-4.796131	1.186069	1.508736
H	-1.042022	-0.218369	3.623627
H	-0.462003	1.203727	2.724124
H	-1.282915	1.412158	4.274889
H	-5.767598	-1.970079	-1.568363
H	-6.777961	-0.606071	-2.096300
H	-5.067114	-0.693712	-2.574868
H	-1.777925	-2.589150	-1.288732

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	1.780543
S1	N12	1.662339
S1	O4	1.450459
S1	O5	1.439441
F2	C18	1.392521
O3	C16	1.417216
O3	C24	1.331989
O6	C28	1.403811
O6	C26	1.382922
O7	C24	1.198334
O8	C25	1.203167
O9	C32	1.420558
O9	C29	1.319262
O10	C33	1.419025
O10	C30	1.321762
N11	C17	1.323390
N11	C23	1.322662
N12	C25	1.374084
N12	H41	1.027191
N13	C25	1.384788
N13	C27	1.372850
N13	H55	1.009013
N14	C29	1.328810
N14	C27	1.325901
N15	C30	1.323092
N15	C27	1.322069
C16	C18	1.526358
C16	C17	1.516804
C16	H34	1.090021
C17	C19	1.397777
C18	C20	1.509960
C18	H35	1.091775
C19	C21	1.386390
C20	H36	1.089463
C20	H37	1.088144
C20	H38	1.088125
C21	C22	1.381709
C21	H39	1.080385
C22	C23	1.383532
C22	H40	1.080443
C23	H42	1.084041
C24	C26	1.517211
C26	H44	1.100734
C26	H43	1.094707
C28	H47	1.097598
C28	H46	1.093536
C28	H45	1.089065
C29	C31	1.385928
C30	C31	1.389895
C31	H48	1.079008
C32	H50	1.090399
C32	H49	1.090363
C32	H51	1.086380
C33	H54	1.090579
C33	H52	1.090225
C33	H53	1.086738

Total SCF energy

	Value	Units
Total Energy	-2072.96390612	Eh
Nuclear Repulsion	4150.24874498	Eh
Electronic Energy	-6223.21265110	Eh
One Electron Energy	-11102.25457112	Eh
Two Electron Energy	4879.04192002	Eh
Potential Energy	-4138.47814622	Eh
Kinetic Energy	2065.51424010	Eh
Virial Ratio	2.00360669
Dispersion correction	-0.037904996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.34156	8.70555	-0.63601
y	14.04829	-13.07277	0.97553
z	-9.65663	8.69327	-0.96336
μ [Debye]			3.84158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.96390612	Eh
Final Single Point Energy	-2073.00181112
Nuclear Repulsion	4150.24874498	Eh
Dispersion correction	-0.037904996	Eh

Report data

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