flupyrsulfuron_CONF1_gas

Title:	flupyrsulfuron_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426383
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_CONF1_gas
S	-1.990153	1.381551	0.534096
F	1.495202	-2.489176	0.276079
F	1.006035	-3.585420	-1.513805
F	1.553680	-1.503411	-1.633645
O	-2.024967	2.309846	-0.572944
O	-2.953832	1.411102	1.600972
O	-4.563920	0.675651	-0.599146
O	-5.392487	-1.269561	0.152148
O	-0.615319	-0.035853	2.805419
O	2.546793	2.632955	-1.905131
O	5.613779	-0.085183	0.277988
N	-0.729437	-0.762115	-0.329995
N	-0.447049	1.519528	1.133754
N	1.434154	0.450241	1.997899
N	1.974720	1.586805	0.041813
N	3.523276	0.190886	1.144432
C	-1.943285	-0.311766	-0.136091
C	-3.084776	-1.079928	-0.358512
C	-0.554050	-2.004658	-0.740667
C	-2.888268	-2.396118	-0.746941
C	-1.604826	-2.878089	-0.949871
C	-4.483337	-0.581181	-0.214469
C	0.891202	-2.401229	-0.909951
C	0.054625	0.595290	2.034425
C	2.340403	0.762213	1.009264
C	2.872894	1.836855	-0.904746
C	4.413842	0.461965	0.202733
C	4.146931	1.294177	-0.878322
C	-5.787120	1.366264	-0.365567
C	1.231705	3.168561	-1.954713
C	5.887446	-0.966415	1.355731
H	-3.745935	-3.038497	-0.895658
H	-1.442440	-3.900244	-1.258370
H	1.783718	-0.206135	2.680278
H	4.877560	1.499073	-1.645378
H	-6.033139	1.369163	0.695606
H	-5.618003	2.383687	-0.703649
H	-6.606847	0.918531	-0.926614
H	1.018361	3.803703	-1.093817
H	0.472805	2.387760	-2.013644
H	1.194523	3.770807	-2.858180
H	5.218377	-1.827428	1.353395
H	6.910653	-1.301247	1.207620
H	5.804831	-0.464866	2.320322
H	0.240609	1.869088	0.452431

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	1.821722
S1	N13	1.661264
S1	O5	1.445158
S1	O6	1.437976
F2	C23	1.333873
F3	C23	1.334217
F4	C23	1.329920
O7	C29	1.423982
O7	C22	1.316851
O8	C22	1.197843
O9	C24	1.200666
O10	C30	1.420841
O10	C26	1.319427
O11	C31	1.418800
O11	C27	1.320940
N12	C19	1.320350
N12	C17	1.309137
N13	C24	1.384594
N13	H45	1.029207
N14	C24	1.387614
N14	C25	1.376958
N14	H34	1.009290
N15	C26	1.328614
N15	C25	1.322739
N16	C27	1.324156
N16	C25	1.320558
C17	C18	1.393752
C18	C22	1.491801
C18	C20	1.386308
C19	C23	1.508204
C19	C21	1.382309
C20	C21	1.385893
C20	H32	1.081832
C21	H33	1.079973
C26	C28	1.385052
C27	C28	1.390143
C28	H35	1.078970
C29	H38	1.089583
C29	H36	1.089322
C29	H37	1.085380
C30	H39	1.090900
C30	H40	1.090437
C30	H41	1.086432
C31	H42	1.090414
C31	H44	1.090327
C31	H43	1.086739

Total SCF energy

	Value	Units
Total Energy	-2078.32019280	Eh
Nuclear Repulsion	3714.80066974	Eh
Electronic Energy	-5793.12086253	Eh
One Electron Energy	-10248.10866987	Eh
Two Electron Energy	4454.98780733	Eh
Potential Energy	-4149.60768687	Eh
Kinetic Energy	2071.28749407	Eh
Virial Ratio	2.00339533
Dispersion correction	-0.027743085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09864	0.85726	0.95590
y	13.84969	-14.44177	-0.59208
z	0.14771	-1.39981	-1.25211
μ [Debye]			4.27753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.3201928	Eh
Final Single Point Energy	-2078.34793588
Nuclear Repulsion	3714.80066974	Eh
Dispersion correction	-0.027743085	Eh

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