flupyrsulfuron_CONF18_water

Title:	flupyrsulfuron_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426334
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_CONF18_water
S	-1.846284	1.579758	-0.227763
F	1.083011	-2.599689	-1.721938
F	1.577277	-1.972603	0.273651
F	0.766462	-3.939267	-0.066563
O	-1.764518	2.051950	-1.594218
O	-2.859525	2.088583	0.668992
O	-5.246037	-0.626696	0.837055
O	-4.734864	0.563266	-0.993310
O	-0.819685	0.941061	2.443241
O	5.826909	0.669959	1.173336
O	3.100036	2.132825	-2.286518
N	-0.765091	-0.792684	-0.338537
N	-0.339168	1.844239	0.408602
N	1.347732	1.173823	1.866825
N	3.581503	0.916916	1.527013
N	2.206920	1.679383	-0.231952
C	-1.935304	-0.220834	-0.231024
C	-3.130461	-0.910065	-0.080777
C	-0.695361	-2.110338	-0.282335
C	-3.042637	-2.292585	0.001772
C	-1.806299	-2.911674	-0.097902
C	-4.453932	-0.227916	-0.129586
C	0.694680	-2.664779	-0.445845
C	0.004025	1.289562	1.624918
C	2.421238	1.261693	1.002972
C	4.629829	0.996382	0.718325
C	3.264466	1.739609	-1.035421
C	4.536852	1.405802	-0.606689
C	-6.579413	-0.097969	0.859845
C	5.962606	0.236513	2.525299
C	1.785606	2.443880	-2.745020
H	-3.932463	-2.892888	0.129637
H	-1.734784	-3.987164	-0.033582
H	1.570309	0.816087	2.786734
H	5.397411	1.459720	-1.256881
H	-6.569442	0.986214	0.958520
H	-7.126870	-0.382836	-0.037096
H	-7.054512	-0.536607	1.730998
H	5.661804	1.011512	3.229366
H	7.019607	0.024455	2.658731
H	5.389079	-0.669393	2.718002
H	1.125321	1.577877	-2.689029
H	1.352795	3.279065	-2.194271
H	1.898305	2.730358	-3.786598
H	0.439442	1.945943	-0.263064

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	1.802794
S1	N13	1.657199
S1	O5	1.448050
S1	O6	1.445590
F2	C23	1.335459
F3	C23	1.332576
F4	C23	1.331663
O7	C29	1.434560
O7	C22	1.311812
O8	C22	1.204538
O9	C24	1.212272
O10	C30	1.426216
O10	C26	1.321585
O11	C31	1.426431
O11	C27	1.321703
N12	C19	1.320694
N12	C17	1.306893
N13	C24	1.380171
N13	H45	1.033302
N14	C25	1.380717
N14	C24	1.370205
N14	H34	1.011804
N15	C26	1.326378
N15	C25	1.318979
N16	C27	1.329509
N16	C25	1.321149
C17	C18	1.387809
C18	C22	1.489727
C18	C20	1.387764
C19	C23	1.505442
C19	C21	1.382150
C20	C21	1.386268
C20	H32	1.080973
C21	H33	1.079782
C26	C28	1.389939
C27	C28	1.383548
C28	H35	1.079916
C29	H37	1.088743
C29	H36	1.088710
C29	H38	1.084910
C30	H39	1.089411
C30	H41	1.089373
C30	H40	1.086289
C31	H42	1.090446
C31	H43	1.090038
C31	H44	1.086119

Solvation input


CPCM Dielectric	-0.05776842Eh
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	-2078.34584192	Eh
Nuclear Repulsion	3643.62213087	Eh
Electronic Energy	-5721.96797279	Eh
One Electron Energy	-10107.28419490	Eh
Two Electron Energy	4385.31622211	Eh
Potential Energy	-4149.56472038	Eh
Kinetic Energy	2071.21887846	Eh
Virial Ratio	2.00344095
Dispersion correction	-0.025530366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18094	1.10632	0.92538
y	11.61500	-14.52760	-2.91261
z	4.46236	-3.75812	0.70424
μ [Debye]			7.97152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34584192	Eh
Final Single Point Energy	-2078.37137228
CPCM Dielectric	-0.05776842	Eh
Nuclear Repulsion	3643.62213087	Eh
Dispersion correction	-0.025530366	Eh

Report data

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