flupyrsulfuron_CONF22_water

Title:	flupyrsulfuron_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426329
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_CONF22_water
S	-1.835664	1.464979	-0.486530
F	1.021660	-2.849092	-1.690082
F	1.556011	-2.077344	0.243734
F	0.716337	-4.053896	0.067530
O	-1.693903	1.822152	-1.882712
O	-2.879697	2.055046	0.321168
O	-5.160552	-0.486548	0.945788
O	-4.809939	0.346922	-1.106445
O	-0.918980	0.948165	2.233874
O	5.810819	1.050866	1.381220
O	3.213430	2.082338	-2.325693
N	-0.782844	-0.919116	-0.437634
N	-0.352990	1.767478	0.188740
N	1.270375	1.209109	1.760836
N	3.534087	1.116669	1.574957
N	2.222958	1.657638	-0.310137
C	-1.944399	-0.326332	-0.342006
C	-3.140505	-0.981075	-0.090416
C	-0.726129	-2.226756	-0.263227
C	-3.065811	-2.352221	0.110225
C	-1.840048	-2.993537	0.026083
C	-4.458445	-0.285708	-0.144374
C	0.653740	-2.810820	-0.406873
C	-0.059977	1.280910	1.445129
C	2.387771	1.334204	0.960135
C	4.624865	1.243618	0.830985
C	3.324521	1.769894	-1.046342
C	4.588364	1.573052	-0.518809
C	-6.466527	0.104685	1.007255
C	5.888057	0.719560	2.766370
C	1.912450	2.270543	-2.879229
H	-3.957339	-2.925295	0.323277
H	-1.777341	-4.059609	0.185957
H	1.455639	0.912044	2.710101
H	5.483975	1.671914	-1.114063
H	-6.409205	1.187799	0.911278
H	-7.116206	-0.300756	0.233486
H	-6.859765	-0.152118	1.985298
H	6.947620	0.619398	2.983753
H	5.387579	-0.223193	2.983975
H	5.467409	1.505376	3.392651
H	1.395993	3.111770	-2.416505
H	2.069919	2.491636	-3.930803
H	1.306036	1.368502	-2.797041
H	0.451496	1.855017	-0.453465

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	1.800418
S1	N13	1.657051
S1	O5	1.448100
S1	O6	1.445877
F2	C23	1.335461
F3	C23	1.332430
F4	C23	1.331996
O7	C29	1.434889
O7	C22	1.312152
O8	C22	1.203889
O9	C24	1.212734
O10	C30	1.426313
O10	C26	1.321514
O11	C31	1.426314
O11	C27	1.321628
N12	C19	1.320438
N12	C17	1.307573
N13	C24	1.378810
N13	H45	1.033096
N14	C25	1.380342
N14	C24	1.369183
N14	H34	1.011768
N15	C26	1.326426
N15	C25	1.318851
N16	C27	1.329677
N16	C25	1.321122
C17	C18	1.386599
C18	C22	1.491111
C18	C20	1.387760
C19	C23	1.505259
C19	C21	1.382920
C20	C21	1.385951
C20	H32	1.081031
C21	H33	1.079815
C26	C28	1.389893
C27	C28	1.383596
C28	H35	1.079917
C29	H36	1.088868
C29	H37	1.088661
C29	H38	1.084966
C30	H41	1.089348
C30	H40	1.089318
C30	H39	1.086260
C31	H42	1.090185
C31	H44	1.090032
C31	H43	1.086042

Solvation input


CPCM Dielectric	-0.05658949Eh
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	-2078.34556418	Eh
Nuclear Repulsion	3630.97001759	Eh
Electronic Energy	-5709.31558177	Eh
One Electron Energy	-10081.98877242	Eh
Two Electron Energy	4372.67319065	Eh
Potential Energy	-4149.57016011	Eh
Kinetic Energy	2071.22459593	Eh
Virial Ratio	2.00343805
Dispersion correction	-0.025290392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.38310	0.64929	1.03239
y	13.78626	-16.30310	-2.51684
z	5.70426	-4.43065	1.27361
μ [Debye]			7.63488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34556418	Eh
Final Single Point Energy	-2078.37085457
CPCM Dielectric	-0.05658949	Eh
Nuclear Repulsion	3630.97001759	Eh
Dispersion correction	-0.025290392	Eh

Report data

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