flucetosulfuron_CONF59_water

Title:	flucetosulfuron_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425554
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_CONF59_water
S	1.959125	-1.741614	1.373063
F	1.260122	2.792096	1.901347
O	0.667043	1.994133	-0.725504
O	2.016965	-0.781590	2.461447
O	2.538063	-3.053888	1.558680
O	-0.458499	3.592317	-2.495338
O	-0.382179	0.172619	-1.476743
O	0.568687	-3.243967	-0.750845
O	-2.656499	0.781703	2.835144
O	-5.536395	-0.348458	-0.620438
N	2.862046	0.718828	-1.675242
N	0.337695	-1.877468	1.047858
N	-1.477060	-2.396656	-0.298467
N	-2.034624	-0.791375	1.291577
N	-3.499207	-1.373804	-0.465077
C	1.425677	1.212044	0.182188
C	2.340722	0.253461	-0.552484
C	2.204715	2.179070	1.070420
C	2.642628	-1.037428	-0.104991
C	2.988966	3.248593	0.354638
C	3.496777	-1.837876	-0.850372
C	4.034621	-1.328208	-2.015735
C	3.681525	-0.044092	-2.385896
C	-0.198477	1.363887	-1.504103
C	-0.136260	-2.546686	-0.052119
C	-0.976842	2.299628	-2.402729
C	-2.365641	-1.468175	0.203082
C	0.663628	3.685515	-3.350866
C	-2.930275	0.078687	1.749112
C	-4.381624	-0.502751	0.003937
C	-4.153538	0.274264	1.133218
C	-1.390113	0.629628	3.469392
C	-5.798783	-1.115648	-1.793685
H	0.735457	0.665525	0.825144
H	2.865588	1.593724	1.710629
H	3.786118	2.806689	-0.239317
H	2.366796	3.852879	-0.304057
H	3.456845	3.904524	1.088121
H	3.739108	-2.842315	-0.536134
H	4.703690	-1.917267	-2.624867
H	-0.329437	-1.276589	1.556383
H	4.073381	0.392271	-3.295953
H	-1.985496	2.369961	-1.983744
H	-1.076747	1.811568	-3.379942
H	0.410705	3.396448	-4.376480
H	0.986343	4.725348	-3.356849
H	1.502712	3.068097	-3.017582
H	-4.880819	0.979942	1.506357
H	-1.184693	-0.406913	3.734341
H	-0.584172	1.026722	2.850953
H	-1.444698	1.219815	4.379700
H	-5.075935	-0.906761	-2.581500
H	-5.805604	-2.184432	-1.583295
H	-6.787100	-0.811330	-2.126223
H	-1.797497	-2.883148	-1.125346

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	1.774175
S1	N12	1.659292
S1	O4	1.452436
S1	O5	1.446266
F2	C18	1.399463
O3	C16	1.418130
O3	C24	1.323840
O6	C28	1.414137
O6	C26	1.395815
O7	C24	1.205659
O8	C25	1.213000
O9	C32	1.424476
O9	C29	1.322365
O10	C33	1.426161
O10	C30	1.321797
N11	C23	1.326130
N11	C17	1.322471
N12	C25	1.372019
N12	H41	1.031852
N13	C27	1.379567
N13	C25	1.371474
N13	H55	1.011476
N14	C29	1.329863
N14	C27	1.323802
N15	C30	1.325657
N15	C27	1.319210
C16	C18	1.526760
C16	C17	1.515233
C16	H34	1.090174
C17	C19	1.399211
C18	C20	1.507074
C18	H35	1.090528
C19	C21	1.387761
C20	H38	1.089566
C20	H37	1.089099
C20	H36	1.087894
C21	C22	1.380981
C21	H39	1.079985
C22	C23	1.382263
C22	H40	1.079669
C23	H42	1.082667
C24	C26	1.512941
C26	H44	1.096872
C26	H43	1.094476
C28	H45	1.095178
C28	H47	1.093776
C28	H46	1.088776
C29	C31	1.383455
C30	C31	1.389623
C31	H48	1.079885
C32	H50	1.090730
C32	H49	1.089409
C32	H51	1.086260
C33	H52	1.089401
C33	H53	1.089316
C33	H54	1.086260

Solvation input


CPCM Dielectric	-0.05249084Eh
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	-2072.98733048	Eh
Nuclear Repulsion	4142.35218911	Eh
Electronic Energy	-6215.33951960	Eh
One Electron Energy	-11087.99832527	Eh
Two Electron Energy	4872.65880567	Eh
Potential Energy	-4138.42538720	Eh
Kinetic Energy	2065.43805672	Eh
Virial Ratio	2.00365505
Dispersion correction	-0.037381129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.18711	2.66306	-0.52405
y	15.43197	-14.40235	1.02962
z	-13.71548	11.40549	-2.30999
μ [Debye]			6.56493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.98733048	Eh
Final Single Point Energy	-2073.02471161
CPCM Dielectric	-0.05249084	Eh
Nuclear Repulsion	4142.35218911	Eh
Dispersion correction	-0.037381129	Eh

Report data

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