flucetosulfuron_CONF60_water

Title:	flucetosulfuron_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/225125
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22FN5O8S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

55
flucetosulfuron_CONF60_water
S	1.967936	-1.757673	1.372873
F	1.253449	2.778983	1.904978
O	0.650781	1.970413	-0.715747
O	2.033078	-0.802500	2.464731
O	2.545244	-3.072036	1.548877
O	-0.503254	3.556910	-2.480363
O	-0.370234	0.136514	-1.475164
O	0.562834	-3.264413	-0.738863
O	-2.635769	0.806354	2.824287
O	-5.505295	-0.302980	-0.645989
N	2.862165	0.714952	-1.668586
N	0.344577	-1.889591	1.055176
N	-1.477754	-2.406736	-0.282620
N	-2.023818	-0.784626	1.294633
N	-3.484936	-1.357906	-0.468155
C	1.421420	1.195738	0.188291
C	2.340540	0.243375	-0.548507
C	2.197996	2.169784	1.070931
C	2.647521	-1.047125	-0.103989
C	2.972262	3.243142	0.350267
C	3.509854	-1.840311	-0.847030
C	4.051820	-1.322977	-2.007309
C	3.691256	-0.040377	-2.376503
C	-0.207961	1.331053	-1.494066
C	-0.136438	-2.560589	-0.040918
C	-1.008719	2.259820	-2.379889
C	-2.357152	-1.463476	0.208021
C	0.609998	3.657645	-3.346549
C	-2.910707	0.100693	1.740339
C	-4.358100	-0.471220	-0.011274
C	-4.126599	0.310016	1.114259
C	-1.374776	0.644867	3.466812
C	-5.766976	-1.066543	-1.821795
H	0.739150	0.645445	0.836324
H	2.865247	1.589799	1.709653
H	2.343955	3.839220	-0.310072
H	3.435073	3.906117	1.080695
H	3.772588	2.805868	-0.242759
H	3.757313	-2.844034	-0.533972
H	4.729268	-1.904999	-2.614215
H	-0.318051	-1.285428	1.565268
H	4.084818	0.400969	-3.283455
H	-2.011109	2.321666	-1.944355
H	-1.120305	1.771144	-3.355450
H	0.919418	4.701390	-3.363493
H	1.459960	3.053541	-3.016061
H	0.351706	3.357272	-4.367583
H	-4.845480	1.029678	1.476853
H	-1.430542	1.236174	4.376353
H	-1.178129	-0.392967	3.733679
H	-0.562309	1.035900	2.853267
H	-5.790451	-2.135226	-1.611983
H	-6.747863	-0.748626	-2.163608
H	-5.033972	-0.867427	-2.602776
H	-1.802113	-2.895137	-1.106891

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	1.774214
S1	N12	1.659406
S1	O4	1.452155
S1	O5	1.446310
F2	C18	1.399617
O3	C16	1.418200
O3	C24	1.323631
O6	C28	1.414127
O6	C26	1.395719
O7	C24	1.205659
O8	C25	1.213044
O9	C32	1.424437
O9	C29	1.322305
O10	C33	1.426193
O10	C30	1.321826
N11	C23	1.326296
N11	C17	1.322518
N12	C25	1.372238
N12	H41	1.031641
N13	C27	1.379786
N13	C25	1.371575
N13	H55	1.011517
N14	C29	1.330043
N14	C27	1.323886
N15	C30	1.325657
N15	C27	1.319188
C16	C18	1.526725
C16	C17	1.514810
C16	H34	1.090074
C17	C19	1.399008
C18	C20	1.506964
C18	H35	1.090675
C19	C21	1.387398
C20	H37	1.089612
C20	H36	1.089094
C20	H38	1.087847
C21	C22	1.381162
C21	H39	1.080139
C22	C23	1.382524
C22	H40	1.079824
C23	H42	1.082700
C24	C26	1.512780
C26	H44	1.096802
C26	H43	1.094669
C28	H47	1.095194
C28	H46	1.093892
C28	H45	1.088775
C29	C31	1.383541
C30	C31	1.389513
C31	H48	1.079897
C32	H51	1.090618
C32	H50	1.089490
C32	H49	1.086287
C33	H54	1.089437
C33	H52	1.089337
C33	H53	1.086300

Solvation input


CPCM Dielectric	-0.05263425Eh
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	-2072.98715930	Eh
Nuclear Repulsion	4147.18865272	Eh
Electronic Energy	-6220.17581202	Eh
One Electron Energy	-11097.66635758	Eh
Two Electron Energy	4877.49054556	Eh
Potential Energy	-4138.42553093	Eh
Kinetic Energy	2065.43837164	Eh
Virial Ratio	2.00365481
Dispersion correction	-0.037529099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.29188	2.77149	-0.52039
y	15.56354	-14.47599	1.08755
z	-13.74364	11.44019	-2.30344
μ [Debye]			6.60840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.9871593	Eh
CPCM Dielectric	-0.05263425	Eh
Nuclear Repulsion	4147.18865272	Eh
Dispersion correction	-0.037529099	Eh

Report data

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