flupyrsulfuron_CONF2_water

Title:	flupyrsulfuron_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426332
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_CONF2_water
S	-1.971846	1.372470	0.523698
F	1.670796	-1.458745	-1.414112
F	1.464751	-2.628918	0.376752
F	1.077299	-3.526073	-1.542335
O	-2.035385	2.311319	-0.576891
O	-2.958919	1.407428	1.579135
O	-4.566528	0.604074	-0.700312
O	-5.298311	-1.217781	0.382661
O	-0.660642	0.000037	2.802945
O	2.579444	2.853579	-1.735550
O	5.525991	-0.192855	0.156094
N	-0.683498	-0.750738	-0.310499
N	-0.448643	1.558252	1.151347
N	1.406155	0.437824	2.011637
N	1.978789	1.681434	0.133822
N	3.471101	0.133556	1.102832
C	-1.902295	-0.316396	-0.122981
C	-3.039214	-1.088442	-0.327241
C	-0.503301	-1.997505	-0.707496
C	-2.837548	-2.403901	-0.717810
C	-1.549894	-2.874964	-0.918411
C	-4.429368	-0.583697	-0.156984
C	0.940465	-2.408056	-0.832467
C	0.047017	0.616678	2.037349
C	2.318228	0.767633	1.025776
C	2.874085	1.958294	-0.809184
C	4.355118	0.420900	0.157262
C	4.113432	1.344708	-0.852309
C	-5.825819	1.269341	-0.542497
C	1.294049	3.471445	-1.716200
C	5.786034	-1.190284	1.141443
H	-3.682000	-3.059631	-0.877962
H	-1.388597	-3.898814	-1.221187
H	1.737184	-0.251083	2.674647
H	4.841033	1.567327	-1.618680
H	-6.035979	1.459507	0.509111
H	-5.730251	2.212239	-1.071111
H	-6.634333	0.686804	-0.980773
H	1.118972	4.014835	-0.787802
H	0.497748	2.744486	-1.877135
H	1.295196	4.176785	-2.542199
H	5.068275	-2.007926	1.084311
H	6.778623	-1.570268	0.917102
H	5.780545	-0.774696	2.148322
H	0.255615	1.932619	0.491792

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	1.809779
S1	N13	1.657892
S1	O5	1.448023
S1	O6	1.445504
F2	C23	1.331498
F3	C23	1.336363
F4	C23	1.331390
O7	C29	1.432934
O7	C22	1.313323
O8	C22	1.203470
O9	C24	1.211266
O10	C30	1.426315
O10	C26	1.321553
O11	C31	1.425973
O11	C27	1.321983
N12	C19	1.320797
N12	C17	1.307395
N13	C24	1.384644
N13	H45	1.034960
N14	C25	1.382958
N14	C24	1.371097
N14	H34	1.011808
N15	C26	1.329461
N15	C25	1.321300
N16	C27	1.325954
N16	C25	1.317994
C17	C18	1.389375
C18	C22	1.488719
C18	C20	1.386956
C19	C23	1.506197
C19	C21	1.381947
C20	C21	1.385711
C20	H32	1.081078
C21	H33	1.079796
C26	C28	1.383593
C27	C28	1.389628
C28	H35	1.079948
C29	H36	1.089133
C29	H38	1.088637
C29	H37	1.085183
C30	H40	1.090167
C30	H39	1.089884
C30	H41	1.086177
C31	H42	1.089486
C31	H44	1.089288
C31	H43	1.086255

Solvation input


CPCM Dielectric	-0.05251341Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2078.34321537	Eh
Nuclear Repulsion	3719.89732310	Eh
Electronic Energy	-5798.24053847	Eh
One Electron Energy	-10259.06955963	Eh
Two Electron Energy	4460.82902116	Eh
Potential Energy	-4149.56732271	Eh
Kinetic Energy	2071.22410734	Eh
Virial Ratio	2.00343715
Dispersion correction	-0.027817160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30886	1.96402	1.65516
y	13.77702	-14.95927	-1.18225
z	-0.80669	-1.38652	-2.19321
μ [Debye]			7.60309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34321537	Eh
Final Single Point Energy	-2078.37103253
CPCM Dielectric	-0.05251341	Eh
Nuclear Repulsion	3719.8973231	Eh
Dispersion correction	-0.027817160	Eh

Report data

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