flupyrsulfuron_CONF23_gas

Title:	flupyrsulfuron_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426379
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF23_gas
S	-1.782925	1.330043	-0.487512
F	0.906431	-2.989164	-1.662303
F	1.326042	-2.593927	0.409892
F	0.351693	-4.430188	-0.159732
O	-1.600601	1.685190	-1.874777
O	-2.788940	1.936987	0.343945
O	-5.220030	-0.425831	0.926561
O	-4.825481	0.367882	-1.135038
O	-0.767025	0.654608	2.230184
O	5.919897	1.418767	1.428428
O	3.274663	2.233891	-2.301263
N	-0.872175	-1.137251	-0.451748
N	-0.276987	1.533886	0.183944
N	1.389643	1.115431	1.748554
N	3.650791	1.268812	1.591303
N	2.312966	1.692774	-0.304787
C	-1.987281	-0.460338	-0.356908
C	-3.227358	-1.035765	-0.105759
C	-0.904629	-2.446339	-0.283585
C	-3.244268	-2.406621	0.099656
C	-2.067695	-3.133989	0.011501
C	-4.502429	-0.259813	-0.170419
C	0.434422	-3.123798	-0.424509
C	0.038271	1.069538	1.438690
C	2.491226	1.374099	0.966821
C	4.730162	1.506786	0.861344
C	3.404837	1.922891	-1.026228
C	4.678133	1.846873	-0.485859
C	-6.452066	0.288591	0.991977
C	5.991261	1.062267	2.799747
C	1.969999	2.290021	-2.863659
H	-4.174595	-2.910534	0.324120
H	-2.070306	-4.201915	0.171119
H	1.603099	0.818903	2.688936
H	5.565627	2.034635	-1.070020
H	-6.284966	1.361311	0.904298
H	-7.141037	-0.028725	0.209545
H	-6.874413	0.062626	1.966276
H	7.049795	1.053441	3.045205
H	5.567317	0.074834	2.983601
H	5.476910	1.784840	3.433608
H	1.457506	1.329292	-2.802563
H	1.352241	3.051955	-2.386990
H	2.112388	2.552111	-3.908011
H	0.506579	1.686849	-0.461693

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	C17	1.806733
S1	N13	1.661401
S1	O5	1.443564
S1	O6	1.439364
F2	C23	1.331560
F3	C23	1.331155
F4	C23	1.335517
O7	C29	1.425690
O7	C22	1.321317
O8	C22	1.195347
O9	C24	1.202968
O10	C30	1.418697
O10	C26	1.320909
O11	C31	1.421826
O11	C27	1.318856
N12	C19	1.320244
N12	C17	1.307925
N13	C24	1.374552
N13	H45	1.026752
N14	C24	1.387202
N14	C25	1.375318
N14	H34	1.008866
N15	C26	1.324581
N15	C25	1.321232
N16	C27	1.328764
N16	C25	1.322996
C17	C18	1.389958
C18	C22	1.494018
C18	C20	1.386264
C19	C23	1.507272
C19	C21	1.382990
C20	C21	1.386059
C20	H32	1.081583
C21	H33	1.079792
C26	C28	1.390440
C27	C28	1.385301
C28	H35	1.078955
C29	H37	1.089757
C29	H36	1.089192
C29	H38	1.085678
C30	H40	1.090209
C30	H41	1.090160
C30	H39	1.086656
C31	H42	1.090588
C31	H43	1.090588
C31	H44	1.086111

Total SCF energy

	Value	Units
Total Energy	-2078.32099773	Eh
Nuclear Repulsion	3591.67132168	Eh
Electronic Energy	-5669.99231941	Eh
One Electron Energy	-10002.25782721	Eh
Two Electron Energy	4332.26550780	Eh
Potential Energy	-4149.60689140	Eh
Kinetic Energy	2071.28589367	Eh
Virial Ratio	2.00339649
Dispersion correction	-0.024451603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42171	-0.94757	0.47415
y	16.80234	-17.96945	-1.16711
z	5.82720	-4.97536	0.85185
μ [Debye]			3.86537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.32099773	Eh
Final Single Point Energy	-2078.34544933
Nuclear Repulsion	3591.67132168	Eh
Dispersion correction	-0.024451603	Eh

Report data

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