flucetosulfuron_CONF61_water

Title:	flucetosulfuron_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425552
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22FN5O8S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
flucetosulfuron_CONF61_water
S	1.970741	-1.758374	1.382740
F	1.254786	2.761846	1.928912
O	0.640223	1.966778	-0.704336
O	2.025652	-0.807288	2.478635
O	2.552223	-3.071273	1.557746
O	-0.513436	3.540728	-2.488905
O	-0.377163	0.130102	-1.459371
O	0.579258	-3.241848	-0.758972
O	-2.620191	0.794179	2.831015
O	-5.474251	-0.257833	-0.670153
N	2.847037	0.711853	-1.667026
N	0.349905	-1.895543	1.055147
N	-1.468110	-2.404025	-0.291825
N	-2.015331	-0.792487	1.294819
N	-3.468606	-1.339315	-0.482254
C	1.414586	1.192726	0.196738
C	2.335197	0.242894	-0.541507
C	2.193201	2.166453	1.078112
C	2.656115	-1.041920	-0.090043
C	2.948941	3.251424	0.355272
C	3.531784	-1.827018	-0.826315
C	4.067260	-1.310259	-1.989743
C	3.683725	-0.038020	-2.371619
C	-0.219869	1.325224	-1.479351
C	-0.125362	-2.553745	-0.051064
C	-1.031899	2.251580	-2.357035
C	-2.345841	-1.459135	0.199803
C	0.593708	3.608982	-3.366159
C	-2.895379	0.099723	1.739779
C	-4.334481	-0.444160	-0.027391
C	-4.102862	0.328133	1.104438
C	-1.365602	0.611727	3.480960
C	-5.736931	-1.011598	-1.852330
H	0.735308	0.640314	0.846238
H	2.872912	1.586862	1.704054
H	3.431710	3.902359	1.083501
H	3.732038	2.824408	-0.267516
H	2.302268	3.857813	-0.277385
H	3.792491	-2.825150	-0.506258
H	4.754480	-1.886754	-2.590887
H	-0.318063	-1.299982	1.569343
H	4.066133	0.400255	-3.284832
H	-2.021231	2.332820	-1.895540
H	-1.175039	1.751135	-3.322303
H	0.909845	4.649576	-3.415785
H	1.441990	3.008981	-3.024201
H	0.325451	3.280797	-4.375920
H	-4.815731	1.054844	1.464860
H	-0.544050	0.996307	2.875524
H	-1.419603	1.197210	4.394271
H	-1.184463	-0.430398	3.741591
H	-5.789646	-2.079746	-1.645296
H	-6.704598	-0.668705	-2.207416
H	-4.987987	-0.828534	-2.621940
H	-1.786877	-2.878368	-1.126436

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	C19	1.775425
S1	N12	1.659290
S1	O4	1.452090
S1	O5	1.446531
F2	C18	1.399634
O3	C16	1.418002
O3	C24	1.323631
O6	C28	1.414214
O6	C26	1.395742
O7	C24	1.205594
O8	C25	1.212893
O9	C32	1.424679
O9	C29	1.322420
O10	C33	1.426431
O10	C30	1.321717
N11	C23	1.326200
N11	C17	1.322383
N12	C25	1.372156
N12	H41	1.032120
N13	C27	1.380191
N13	C25	1.372354
N13	H55	1.011528
N14	C29	1.329854
N14	C27	1.323902
N15	C30	1.325874
N15	C27	1.319151
C16	C18	1.526829
C16	C17	1.514830
C16	H34	1.090150
C17	C19	1.399127
C18	C20	1.506918
C18	H35	1.090750
C19	C21	1.387542
C20	H36	1.089541
C20	H38	1.089104
C20	H37	1.087864
C21	C22	1.381064
C21	H39	1.080126
C22	C23	1.382577
C22	H40	1.079811
C23	H42	1.082718
C24	C26	1.512566
C26	H44	1.096666
C26	H43	1.094694
C28	H47	1.095118
C28	H46	1.093855
C28	H45	1.088688
C29	C31	1.383418
C30	C31	1.389648
C31	H48	1.079905
C32	H49	1.090597
C32	H51	1.089387
C32	H50	1.086206
C33	H54	1.089371
C33	H52	1.089303
C33	H53	1.086297

Solvation input


CPCM Dielectric	-0.05240794Eh
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	-2072.98687182	Eh
Nuclear Repulsion	4152.33257935	Eh
Electronic Energy	-6225.31945118	Eh
One Electron Energy	-11107.94690700	Eh
Two Electron Energy	4882.62745582	Eh
Potential Energy	-4138.42542158	Eh
Kinetic Energy	2065.43854976	Eh
Virial Ratio	2.00365459
Dispersion correction	-0.037705375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.36949	2.84557	-0.52391
y	15.52008	-14.42868	1.09140
z	-13.80599	11.50174	-2.30425
μ [Debye]			6.61610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98687182	Eh
Final Single Point Energy	-2073.0245772
CPCM Dielectric	-0.05240794	Eh
Nuclear Repulsion	4152.33257935	Eh
Dispersion correction	-0.037705375	Eh

Report data

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