flucetosulfuron_CONF43_water

Title:	flucetosulfuron_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425558
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_CONF43_water
S	2.089776	-1.742865	1.422649
F	1.189039	2.784286	1.747323
O	0.595719	1.838141	-0.814015
O	2.154586	-0.727830	2.458978
O	2.717402	-3.025416	1.649917
O	-1.209373	3.337507	-2.042735
O	-0.303432	-0.070582	-1.536412
O	0.656987	-3.464712	-0.512949
O	-2.340452	1.174716	2.446245
O	-4.964228	0.074413	-1.216651
N	2.834574	0.614806	-1.750426
N	0.460996	-1.948871	1.166850
N	-1.364824	-2.516279	-0.149315
N	-1.848901	-0.684214	1.200444
N	-3.188660	-1.252346	-0.658049
C	1.411771	1.130994	0.107684
C	2.350517	0.177158	-0.600568
C	2.154518	2.172714	0.939809
C	2.701415	-1.085611	-0.108518
C	2.887553	3.238555	0.167679
C	3.562530	-1.889636	-0.841732
C	4.058263	-1.410857	-2.038778
C	3.661454	-0.151769	-2.448926
C	-0.258310	1.134089	-1.539175
C	-0.028677	-2.690411	0.119012
C	-1.140998	1.995181	-2.416321
C	-2.161213	-1.426276	0.149449
C	-2.016351	3.565357	-0.905679
C	-2.611155	0.382984	1.422508
C	-3.937149	-0.183585	-0.425333
C	-3.689825	0.702132	0.616632
C	-1.296996	0.822228	3.350803
C	-5.213043	-0.782721	-2.329666
H	0.755862	0.585481	0.786433
H	2.843284	1.646450	1.600972
H	2.231496	3.793707	-0.500733
H	3.343760	3.940267	0.865187
H	3.689911	2.802033	-0.423185
H	3.843881	-2.872380	-0.492738
H	4.730694	-2.003968	-2.640436
H	-0.193305	-1.294604	1.621025
H	4.023042	0.260627	-3.382393
H	-2.128598	1.518594	-2.465249
H	-0.722498	1.946899	-3.426276
H	-2.055799	4.640966	-0.741900
H	-3.037933	3.201658	-1.057449
H	-1.613351	3.103340	0.001828
H	-4.303636	1.572742	0.794325
H	-0.314378	0.878951	2.883787
H	-1.338943	1.558261	4.148180
H	-1.445055	-0.170442	3.773725
H	-4.370556	-0.797981	-3.020419
H	-5.439077	-1.799927	-2.013226
H	-6.079672	-0.363537	-2.832531
H	-1.683604	-3.054127	-0.944567

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	1.774981
S1	N12	1.661564
S1	O4	1.452059
S1	O5	1.445857
F2	C18	1.399374
O3	C16	1.419692
O3	C24	1.323220
O6	C28	1.412808
O6	C26	1.395020
O7	C24	1.205519
O8	C25	1.212044
O9	C32	1.425227
O9	C29	1.322179
O10	C33	1.426671
O10	C30	1.321983
N11	C23	1.326375
N11	C17	1.322127
N12	C25	1.373909
N12	H41	1.030752
N13	C27	1.382607
N13	C25	1.373903
N13	H55	1.011596
N14	C29	1.330134
N14	C27	1.323928
N15	C30	1.325384
N15	C27	1.318314
C16	C18	1.526200
C16	C17	1.514156
C16	H34	1.090184
C17	C19	1.399939
C18	C20	1.506500
C18	H35	1.090178
C19	C21	1.387652
C20	H37	1.089515
C20	H36	1.088751
C20	H38	1.087865
C21	C22	1.381267
C21	H39	1.080158
C22	C23	1.382382
C22	H40	1.079785
C23	H42	1.082671
C24	C26	1.513275
C26	H43	1.097672
C26	H44	1.094295
C28	H47	1.095188
C28	H46	1.094962
C28	H45	1.088721
C29	C31	1.383770
C30	C31	1.389732
C31	H48	1.079954
C32	H49	1.089431
C32	H51	1.089118
C32	H50	1.085962
C33	H52	1.089567
C33	H53	1.089006
C33	H54	1.086110

Solvation input


CPCM Dielectric	-0.05209086Eh
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	-2072.98582792	Eh
Nuclear Repulsion	4231.14532727	Eh
Electronic Energy	-6304.13115519	Eh
One Electron Energy	-11265.36880190	Eh
Two Electron Energy	4961.23764671	Eh
Potential Energy	-4138.43584029	Eh
Kinetic Energy	2065.45001236	Eh
Virial Ratio	2.00364851
Dispersion correction	-0.040853179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86471	8.54152	-1.32319
y	15.75128	-14.58656	1.16472
z	-8.41812	6.75998	-1.65814
μ [Debye]			6.15138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98582792	Eh
Final Single Point Energy	-2073.0266811
CPCM Dielectric	-0.05209086	Eh
Nuclear Repulsion	4231.14532727	Eh
Dispersion correction	-0.040853179	Eh

Report data

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