flupyrsulfuron_CONF27_gas

Title:	flupyrsulfuron_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426375
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_CONF27_gas
S	-1.728956	1.373165	-0.017431
F	0.440434	-2.581336	-2.658636
F	1.164925	-2.772242	-0.642632
F	-0.023132	-4.345741	-1.512749
O	-1.647903	2.067689	-1.280219
O	-2.617948	1.788466	1.036945
O	-4.979427	-0.488914	1.479078
O	-4.954794	0.667574	-0.444552
O	-0.514747	-0.053141	2.294174
O	3.211993	2.842862	-1.850078
O	6.103053	1.058709	1.316512
N	-1.006271	-1.045875	-0.754278
N	-0.161076	1.340073	0.526851
N	1.608043	0.536665	1.800197
N	2.387658	1.709489	-0.049386
N	3.851396	0.798375	1.561028
C	-2.042599	-0.377353	-0.317656
C	-3.277851	-0.947957	-0.037281
C	-1.119265	-2.349450	-0.928848
C	-3.375768	-2.321249	-0.198616
C	-2.283468	-3.043626	-0.651361
C	-4.487142	-0.137407	0.305509
C	0.129412	-3.020792	-1.440938
C	0.238331	0.564586	1.587243
C	2.652612	1.043916	1.062963
C	3.427572	2.176433	-0.732552
C	4.878150	1.271372	0.870634
C	4.734054	1.987578	-0.312414
C	-6.113477	0.244506	1.936017
C	1.873990	3.022434	-2.295815
C	6.267182	0.323037	2.518611
H	-4.304168	-2.829528	0.024749
H	-2.349500	-4.113962	-0.778380
H	1.885342	-0.004702	2.605095
H	5.579146	2.366664	-0.865860
H	-6.969049	0.113115	1.273515
H	-6.346250	-0.152505	2.919658
H	-5.882799	1.306371	2.013608
H	1.382141	2.071211	-2.503247
H	1.946306	3.593803	-3.216749
H	1.274556	3.581765	-1.576376
H	5.784384	0.814581	3.363548
H	5.869347	-0.688352	2.431179
H	7.339312	0.277266	2.689706
H	0.569635	1.682824	-0.106903

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	1.803558
S1	N13	1.659996
S1	O5	1.443457
S1	O6	1.440309
F2	C23	1.331407
F3	C23	1.330923
F4	C23	1.335633
O7	C29	1.425752
O7	C22	1.320290
O8	C22	1.195527
O9	C24	1.203522
O10	C30	1.421682
O10	C26	1.318888
O11	C31	1.418871
O11	C27	1.320765
N12	C19	1.320057
N12	C17	1.308257
N13	C24	1.373076
N13	H45	1.026188
N14	C24	1.386449
N14	C25	1.375479
N14	H34	1.008877
N15	C26	1.328975
N15	C25	1.323068
N16	C27	1.324611
N16	C25	1.321152
C17	C18	1.389261
C18	C22	1.495621
C18	C20	1.386199
C19	C23	1.507359
C19	C21	1.383564
C20	C21	1.385614
C20	H32	1.081742
C21	H33	1.079867
C26	C28	1.385308
C27	C28	1.390438
C28	H35	1.078976
C29	H36	1.090035
C29	H38	1.089399
C29	H37	1.085979
C30	H39	1.090765
C30	H41	1.090763
C30	H40	1.086191
C31	H43	1.090332
C31	H42	1.090242
C31	H44	1.086661

Total SCF energy

	Value	Units
Total Energy	-2078.32126969	Eh
Nuclear Repulsion	3575.19459474	Eh
Electronic Energy	-5653.51586443	Eh
One Electron Energy	-9969.28594139	Eh
Two Electron Energy	4315.77007696	Eh
Potential Energy	-4149.60489158	Eh
Kinetic Energy	2071.28362189	Eh
Virial Ratio	2.00339772
Dispersion correction	-0.024186549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.83490	-3.21542	0.61948
y	16.11170	-17.30268	-1.19099
z	11.90111	-11.23177	0.66934
μ [Debye]			3.81288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.32126969	Eh
Final Single Point Energy	-2078.34545624
Nuclear Repulsion	3575.19459474	Eh
Dispersion correction	-0.024186549	Eh

Report data

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