flucetosulfuron_CONF63_gas

Title:	flucetosulfuron_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425587
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_CONF63_gas
S	1.954508	-1.742911	1.375795
F	1.306953	2.769436	1.990812
O	0.722205	2.063989	-0.688472
O	1.989554	-0.769593	2.449928
O	2.556451	-3.039933	1.541155
O	-0.228497	3.656805	-2.594654
O	-0.467654	0.310585	-1.398177
O	0.561868	-3.200536	-0.817468
O	-2.693163	0.784130	2.813714
O	-5.598855	-0.457275	-0.582635
N	2.853163	0.753534	-1.657956
N	0.335330	-1.882785	1.025895
N	-1.483815	-2.374884	-0.327669
N	-2.054205	-0.782685	1.274343
N	-3.536531	-1.419691	-0.448899
C	1.436557	1.241530	0.216435
C	2.336283	0.278817	-0.535520
C	2.228488	2.161786	1.143618
C	2.624177	-1.020958	-0.108832
C	3.038795	3.233945	0.454785
C	3.445637	-1.826660	-0.881820
C	3.978708	-1.309195	-2.046866
C	3.647793	-0.010693	-2.389203
C	-0.186760	1.478019	-1.453036
C	-0.129052	-2.532415	-0.092960
C	-0.881736	2.453958	-2.387610
C	-2.384321	-1.477541	0.194927
C	0.901187	3.554693	-3.425847
C	-2.963924	0.067447	1.739859
C	-4.430936	-0.568160	0.026080
C	-4.203056	0.229313	1.141257
C	-1.418542	0.669320	3.430069
C	-5.840009	-1.254154	-1.731104
H	0.724752	0.691036	0.831759
H	2.870550	1.532763	1.763100
H	3.784004	2.793071	-0.204858
H	2.410241	3.895744	-0.138051
H	3.562648	3.830715	1.200680
H	3.651794	-2.842907	-0.578604
H	4.621850	-1.903421	-2.679781
H	-0.327219	-1.284931	1.535573
H	4.035994	0.437275	-3.296731
H	-1.855411	2.679053	-1.939955
H	-1.085209	1.909373	-3.320585
H	1.689355	2.928030	-2.996245
H	0.641577	3.154557	-4.414410
H	1.295677	4.560645	-3.559957
H	-4.940097	0.920363	1.519927
H	-1.182973	-0.360607	3.699722
H	-0.624483	1.070150	2.799606
H	-1.476268	1.268234	4.334604
H	-5.126674	-1.042129	-2.528088
H	-5.797230	-2.319227	-1.501842
H	-6.842081	-0.994754	-2.062231
H	-1.800384	-2.830299	-1.170510

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	1.781513
S1	N12	1.662448
S1	O4	1.449944
S1	O5	1.439425
F2	C18	1.391475
O3	C16	1.416190
O3	C24	1.324438
O6	C28	1.406234
O6	C26	1.384352
O7	C24	1.202004
O8	C25	1.203606
O9	C32	1.420469
O9	C29	1.319133
O10	C33	1.418504
O10	C30	1.321690
N11	C17	1.323776
N11	C23	1.322952
N12	C25	1.374593
N12	H41	1.027702
N13	C25	1.383939
N13	C27	1.374497
N13	H55	1.008960
N14	C29	1.329292
N14	C27	1.325496
N15	C30	1.323129
N15	C27	1.321153
C16	C18	1.527643
C16	C17	1.517155
C16	H34	1.090107
C17	C19	1.397984
C18	C20	1.510170
C18	H35	1.091637
C19	C21	1.386168
C20	H38	1.089457
C20	H36	1.088501
C20	H37	1.088353
C21	C22	1.381762
C21	H39	1.080370
C22	C23	1.383043
C22	H40	1.080425
C23	H42	1.083966
C24	C26	1.519499
C26	H44	1.099280
C26	H43	1.095037
C28	H46	1.097617
C28	H45	1.094748
C28	H47	1.088828
C29	C31	1.385631
C30	C31	1.389789
C31	H48	1.078967
C32	H49	1.090392
C32	H50	1.090265
C32	H51	1.086376
C33	H52	1.090406
C33	H53	1.090308
C33	H54	1.086776

Total SCF energy

	Value	Units
Total Energy	-2072.96314284	Eh
Nuclear Repulsion	4136.45421319	Eh
Electronic Energy	-6209.41735603	Eh
One Electron Energy	-11074.77300658	Eh
Two Electron Energy	4865.35565055	Eh
Potential Energy	-4138.48000820	Eh
Kinetic Energy	2065.51686536	Eh
Virial Ratio	2.00360504
Dispersion correction	-0.037314521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.79865	2.38166	-0.41699
y	14.86095	-14.31592	0.54503
z	-13.72536	12.15213	-1.57323
μ [Debye]			4.36271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.96314284	Eh
Final Single Point Energy	-2073.00045736
Nuclear Repulsion	4136.45421319	Eh
Dispersion correction	-0.037314521	Eh

Report data

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