flucetosulfuron_CONF45_gas

Title:	flucetosulfuron_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425597
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_CONF45_gas
S	2.043607	-1.724290	1.422002
F	1.324989	2.846537	1.737477
O	0.750471	1.923068	-0.843509
O	2.067744	-0.689582	2.437970
O	2.651862	-3.005871	1.664414
O	-1.067650	3.484414	-2.027631
O	-0.273219	0.061518	-1.531157
O	0.655188	-3.357010	-0.654513
O	-2.537860	1.089941	2.460536
O	-5.255235	-0.194890	-1.071889
N	2.964551	0.624137	-1.723057
N	0.424602	-1.898020	1.078677
N	-1.375719	-2.434016	-0.288416
N	-1.926547	-0.665146	1.125166
N	-3.318549	-1.325903	-0.663836
C	1.512001	1.185055	0.097489
C	2.432021	0.197305	-0.590262
C	2.273789	2.195885	0.950970
C	2.716672	-1.080084	-0.096441
C	3.063696	3.231157	0.187130
C	3.548309	-1.919209	-0.821293
C	4.094158	-1.454492	-2.002951
C	3.769946	-0.171732	-2.407196
C	-0.144856	1.256452	-1.554543
C	-0.031068	-2.614586	-0.003039
C	-0.984547	2.164064	-2.437413
C	-2.231059	-1.423168	0.080502
C	-1.849899	3.674699	-0.875940
C	-2.783539	0.303986	1.429428
C	-4.158708	-0.353384	-0.351471
C	-3.942843	0.526433	0.703093
C	-1.368623	0.879727	3.239822
C	-5.479267	-1.075710	-2.161786
H	0.824730	0.659056	0.759707
H	2.922925	1.634801	1.626073
H	3.834195	2.760669	-0.420275
H	2.427091	3.818362	-0.471765
H	3.553536	3.905669	0.888653
H	3.754673	-2.918995	-0.467460
H	4.745843	-2.076632	-2.599322
H	-0.231900	-1.247028	1.524242
H	4.172759	0.236200	-3.327239
H	-1.968481	1.683777	-2.535070
H	-0.527479	2.155837	-3.432192
H	-2.856283	3.252697	-0.990597
H	-1.397889	3.242186	0.023360
H	-1.943262	4.748054	-0.720299
H	-4.638064	1.312637	0.954175
H	-1.305304	-0.142164	3.614717
H	-0.461230	1.120038	2.686209
H	-1.451116	1.563187	4.080240
H	-6.417947	-0.757352	-2.607238
H	-4.682886	-1.011549	-2.903819
H	-5.564870	-2.111968	-1.834169
H	-1.672250	-2.933660	-1.113657

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	1.781484
S1	N12	1.664101
S1	O4	1.450308
S1	O5	1.439162
F2	C18	1.393615
O3	C16	1.417769
O3	C24	1.323464
O6	C28	1.405174
O6	C26	1.384973
O7	C24	1.202036
O8	C25	1.202730
O9	C32	1.420772
O9	C29	1.319571
O10	C33	1.419123
O10	C30	1.321550
N11	C23	1.322919
N11	C17	1.322497
N12	C25	1.375213
N12	H41	1.026311
N13	C25	1.386410
N13	C27	1.374598
N13	H55	1.009256
N14	C29	1.328995
N14	C27	1.326140
N15	C30	1.322585
N15	C27	1.321414
C16	C18	1.526607
C16	C17	1.514955
C16	H34	1.089747
C17	C19	1.398788
C18	C20	1.509700
C18	H35	1.091768
C19	C21	1.386060
C20	H38	1.089516
C20	H37	1.088218
C20	H36	1.088103
C21	C22	1.382110
C21	H39	1.080442
C22	C23	1.383474
C22	H40	1.080467
C23	H42	1.084041
C24	C26	1.519309
C26	H43	1.099245
C26	H44	1.094790
C28	H45	1.097288
C28	H46	1.095500
C28	H47	1.088592
C29	C31	1.386013
C30	C31	1.390245
C31	H48	1.079116
C32	H49	1.090329
C32	H50	1.089770
C32	H51	1.086382
C33	H53	1.090391
C33	H54	1.090180
C33	H52	1.086692

Total SCF energy

	Value	Units
Total Energy	-2072.96137808	Eh
Nuclear Repulsion	4193.64888835	Eh
Electronic Energy	-6266.61026643	Eh
One Electron Energy	-11188.97527448	Eh
Two Electron Energy	4922.36500805	Eh
Potential Energy	-4138.48046940	Eh
Kinetic Energy	2065.51909132	Eh
Virial Ratio	2.00360311
Dispersion correction	-0.039273898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.42165	8.52490	-0.89675
y	15.36789	-14.73144	0.63645
z	-8.14549	6.96439	-1.18110
μ [Debye]			4.10187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2072.96137808	Eh
Final Single Point Energy	-2073.00065198
Nuclear Repulsion	4193.64888835	Eh
Dispersion correction	-0.039273898	Eh

Report data

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