prosulfuron_CONF413_gas

Title:	prosulfuron_CONF413_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427180
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF413_gas
S	1.164290	1.797714	-1.422939
F	-0.126857	-2.574836	-0.035053
F	0.271645	-3.020898	2.032636
F	1.618950	-3.715301	0.501020
O	0.985537	3.209591	-1.652361
O	1.142347	0.868272	-2.535086
O	0.228825	2.661541	1.307686
O	-3.245928	-1.488299	-1.924848
N	-0.058986	1.217654	-0.431412
N	-1.602404	1.338496	1.305340
N	-3.589556	0.269209	1.603813
N	-2.357440	-0.092388	-0.365957
N	-4.416971	-1.181864	-0.056183
C	3.095298	0.301909	-0.073974
C	2.356607	-0.995272	-0.281976
C	2.634549	1.567065	-0.450233
C	1.644490	-1.407800	1.009351
C	4.308097	0.250392	0.607258
C	3.341787	2.722201	-0.141451
C	0.853549	-2.682875	0.876581
C	5.028669	1.392996	0.910075
C	4.541490	2.635513	0.540980
C	-0.418551	1.819256	0.746003
C	-2.543565	0.471156	0.822041
C	-4.497698	-0.572822	1.115427
C	-3.328923	-0.904387	-0.756724
C	-5.685351	-0.858923	1.968611
C	-2.116186	-1.229339	-2.749902
H	1.656360	-0.932348	-1.109786
H	3.083423	-1.761600	-0.557861
H	2.370493	-1.541931	1.814349
H	0.964612	-0.619988	1.335613
H	4.696885	-0.717329	0.902487
H	2.951204	3.686475	-0.431283
H	5.970433	1.310430	1.436118
H	5.090264	3.535862	0.779690
H	-0.719939	0.555832	-0.853176
H	-1.832248	1.751554	2.197896
H	-6.474010	-1.329797	1.389106
H	-5.399305	-1.535952	2.775633
H	-6.053386	0.054277	2.432402
H	-2.287971	-1.790580	-3.663458
H	-1.191992	-1.573519	-2.286954
H	-2.021959	-0.170118	-2.991592

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	C16	1.777925
S1	N9	1.678094
S1	O6	1.449557
S1	O5	1.441521
F2	C20	1.343110
F3	C20	1.337660
F4	C20	1.338950
O7	C23	1.201677
O8	C28	1.422706
O8	C26	1.308570
N9	C23	1.370226
N9	H37	1.026037
N10	C23	1.394810
N10	C24	1.368079
N10	H38	1.010001
N11	C25	1.331262
N11	C24	1.321381
N12	C24	1.327992
N12	C26	1.325074
N13	C26	1.323480
N13	C25	1.322921
C14	C15	1.507185
C14	C16	1.398027
C14	C18	1.391981
C15	C17	1.531279
C15	H30	1.091619
C15	H29	1.086082
C16	C19	1.389198
C17	C20	1.506331
C17	H31	1.092288
C17	H32	1.090563
C18	C21	1.384365
C18	H33	1.083882
C19	C22	1.382937
C19	H34	1.079992
C21	C22	1.384710
C21	H35	1.081877
C22	H36	1.081094
C25	C27	1.490066
C27	H40	1.091547
C27	H41	1.088341
C27	H39	1.086062
C28	H44	1.090524
C28	H43	1.089456
C28	H42	1.085857

Total SCF energy

	Value	Units
Total Energy	-1853.85733432	Eh
Nuclear Repulsion	3115.05877918	Eh
Electronic Energy	-4968.91611350	Eh
One Electron Energy	-8741.09073343	Eh
Two Electron Energy	3772.17461993	Eh
Potential Energy	-3701.29858520	Eh
Kinetic Energy	1847.44125088	Eh
Virial Ratio	2.00347296
Dispersion correction	-0.026370939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98377	1.47284	0.48907
y	7.19399	-7.71080	-0.51681
z	0.44282	0.51570	0.95852
μ [Debye]			3.03427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.85733432	Eh
Final Single Point Energy	-1853.88370526
Nuclear Repulsion	3115.05877918	Eh
Dispersion correction	-0.026370939	Eh

Report data

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