flucetosulfuron_CONF25_gas

Title:	flucetosulfuron_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425601
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_CONF25_gas
S	2.065289	-1.788440	1.379588
F	1.420937	2.749989	2.104210
O	0.694433	2.043352	-0.524881
O	2.158622	-0.841340	2.474307
O	2.675652	-3.087892	1.479519
O	-1.961881	1.835215	-2.899624
O	-0.330764	0.233476	-1.339047
O	0.544947	-3.222498	-0.753336
O	-2.357519	0.995030	2.911344
O	-5.057490	0.419608	-0.816710
N	2.845616	0.808091	-1.607164
N	0.429486	-1.921975	1.113219
N	-1.438058	-2.271289	-0.221226
N	-1.868613	-0.634535	1.380917
N	-3.266606	-0.952506	-0.493978
C	1.490137	1.227997	0.322930
C	2.365084	0.291952	-0.487684
C	2.311643	2.153188	1.217169
C	2.662729	-1.022970	-0.115545
C	3.088754	3.233915	0.504102
C	3.449479	-1.803348	-0.948125
C	3.940810	-1.245789	-2.113496
C	3.609545	0.067779	-2.393456
C	-0.205324	1.424282	-1.283031
C	-0.092225	-2.523894	-0.009499
C	-1.057702	2.428750	-2.035168
C	-2.214558	-1.234909	0.249761
C	-1.390616	1.353426	-4.090188
C	-2.646364	0.364237	1.788204
C	-4.016673	0.059543	-0.089689
C	-3.758920	0.776460	1.073952
C	-1.209693	0.610368	3.653324
C	-5.234878	-0.196109	-2.083451
H	0.826595	0.658020	0.973373
H	2.982648	1.524534	1.806256
H	3.821896	2.801846	-0.173857
H	2.438157	3.886336	-0.074741
H	3.622711	3.840189	1.234988
H	3.663923	-2.829979	-0.688534
H	4.556632	-1.819590	-2.790946
H	-0.196774	-1.311735	1.652762
H	3.970145	0.548214	-3.295907
H	-0.392259	3.145365	-2.539957
H	-1.627927	3.000305	-1.296176
H	-0.708404	0.515194	-3.926073
H	-2.205811	1.010789	-4.725663
H	-0.848967	2.142262	-4.627437
H	-4.381123	1.595995	1.398940
H	-1.235566	1.206405	4.561314
H	-1.229691	-0.447144	3.918581
H	-0.284922	0.831732	3.119750
H	-5.414046	-1.267561	-1.993516
H	-6.107123	0.282193	-2.521129
H	-4.367885	-0.034606	-2.724243
H	-1.774515	-2.657219	-1.091147

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	1.782779
S1	N12	1.662719
S1	O4	1.450558
S1	O5	1.439133
F2	C18	1.391535
O3	C16	1.420117
O3	C24	1.329512
O6	C28	1.405670
O6	C26	1.384597
O7	C24	1.198704
O8	C25	1.203050
O9	C32	1.419860
O9	C29	1.320142
O10	C33	1.419580
O10	C30	1.319661
N11	C17	1.323082
N11	C23	1.322840
N12	C25	1.376584
N12	H41	1.027473
N13	C25	1.385606
N13	C27	1.377993
N13	H55	1.009410
N14	C29	1.329784
N14	C27	1.326515
N15	C30	1.322986
N15	C27	1.318978
C16	C18	1.526602
C16	C17	1.516182
C16	H34	1.090063
C17	C19	1.398606
C18	C20	1.510078
C18	H35	1.092006
C19	C21	1.386057
C20	H38	1.089437
C20	H37	1.088113
C20	H36	1.088030
C21	C22	1.382161
C21	H39	1.080437
C22	C23	1.383320
C22	H40	1.080473
C23	H42	1.084098
C24	C26	1.516975
C26	H43	1.100529
C26	H44	1.094505
C28	H47	1.097398
C28	H45	1.093151
C28	H46	1.088931
C29	C31	1.384870
C30	C31	1.390851
C31	H48	1.079070
C32	H50	1.090455
C32	H51	1.090369
C32	H49	1.086451
C33	H54	1.090126
C33	H52	1.090045
C33	H53	1.086805

Total SCF energy

	Value	Units
Total Energy	-2072.96227730	Eh
Nuclear Repulsion	4205.92056374	Eh
Electronic Energy	-6278.88284105	Eh
One Electron Energy	-11213.83365284	Eh
Two Electron Energy	4934.95081180	Eh
Potential Energy	-4138.47792471	Eh
Kinetic Energy	2065.51564740	Eh
Virial Ratio	2.00360522
Dispersion correction	-0.038954873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.91790	5.63134	-0.28656
y	13.54832	-12.37983	1.16849
z	-14.89202	13.26131	-1.63071
μ [Debye]			5.15094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.9622773	Eh
Final Single Point Energy	-2073.00123218
Nuclear Repulsion	4205.92056374	Eh
Dispersion correction	-0.038954873	Eh

Report data

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