triflusulfuron_CONF774_gas

Title:	triflusulfuron_CONF774_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428628
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19F3N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
triflusulfuron_CONF774_gas
S	3.312780	0.672206	0.388625
F	-6.339220	-0.996377	-3.804196
F	-6.734592	0.895083	-2.845066
F	-6.661484	-0.905321	-1.672905
O	3.122846	1.196900	1.727256
O	4.179354	1.349952	-0.538582
O	2.676216	-1.136674	3.808412
O	1.107689	-0.942238	2.227022
O	2.201771	-0.454004	-2.186385
O	-4.435491	0.659870	-1.354675
N	1.759264	0.625584	-0.229223
N	0.061716	0.074282	-1.720141
N	-1.740195	2.315525	1.870232
N	-0.806462	1.201490	0.107991
N	-2.194308	0.346357	-1.591753
N	-3.144758	1.496440	0.237996
C	3.798038	-1.040880	0.545257
C	4.733019	-1.629129	-0.317323
C	3.286845	-1.736367	1.647684
C	5.109056	-2.943663	-0.034393
C	3.706276	-3.032068	1.900067
C	5.385666	-0.971531	-1.499738
C	4.613526	-3.637897	1.049267
C	2.231992	-1.193719	2.563787
C	1.423320	0.056337	-1.421363
C	-1.009129	0.566021	-1.026301
C	-1.911417	1.660540	0.719696
C	-3.206333	0.836762	-0.894069
C	-0.412520	2.454455	2.436533
C	-2.858357	2.818276	2.636006
C	1.763464	-0.661712	4.789794
C	-4.611944	-0.094930	-2.529702
C	-6.106206	-0.270267	-2.703858
H	5.824748	-3.423688	-0.688894
H	3.321656	-3.568885	2.756484
H	6.053110	-0.167440	-1.196516
H	4.660183	-0.553835	-2.190774
H	5.978760	-1.710897	-2.035259
H	4.940070	-4.651709	1.238171
H	-0.168253	-0.383950	-2.589263
H	0.025173	1.486970	2.684565
H	-0.489964	3.042165	3.348065
H	0.265777	2.973280	1.759730
H	-2.718569	3.878389	2.852095
H	-2.950685	2.283110	3.583450
H	-3.778767	2.693467	2.076729
H	2.294336	-0.704655	5.736217
H	1.471005	0.368396	4.585876
H	0.867785	-1.280646	4.843323
H	-4.200133	0.414264	-3.405345
H	-4.137417	-1.076791	-2.460340
H	0.997370	0.951395	0.376527

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	C17	1.787365
S1	N11	1.672520
S1	O5	1.450280
S1	O6	1.438750
F2	C33	1.338759
F3	C33	1.331484
F4	C33	1.332100
O7	C31	1.421906
O7	C24	1.322755
O8	C24	1.200296
O9	C25	1.204862
O10	C32	1.407674
O10	C28	1.324492
N11	C25	1.363121
N11	H52	1.026435
N12	C25	1.394115
N12	C26	1.367454
N12	H40	1.009076
N13	C29	1.450076
N13	C30	1.445495
N13	C27	1.334936
N14	C27	1.343814
N14	C26	1.315870
N15	C26	1.331404
N15	C28	1.323425
N16	C27	1.334202
N16	C28	1.311693
C17	C18	1.401524
C17	C19	1.400131
C18	C22	1.502161
C18	C20	1.396228
C19	C24	1.498808
C19	C21	1.385085
C20	C23	1.379068
C20	H34	1.082132
C21	C23	1.383471
C21	H35	1.081460
C22	H38	1.088671
C22	H36	1.088112
C22	H37	1.085507
C23	H39	1.081726
C29	H41	1.090469
C29	H43	1.089646
C29	H42	1.087332
C30	H45	1.092052
C30	H44	1.090905
C30	H46	1.084215
C31	H48	1.090063
C31	H49	1.090039
C31	H47	1.085995
C32	C33	1.514560
C32	H50	1.093443
C32	H51	1.092720

Total SCF energy

	Value	Units
Total Energy	-2137.11923737	Eh
Nuclear Repulsion	3865.65540750	Eh
Electronic Energy	-6002.77464488	Eh
One Electron Energy	-10625.62538847	Eh
Two Electron Energy	4622.85074360	Eh
Potential Energy	-4266.73816896	Eh
Kinetic Energy	2129.61893159	Eh
Virial Ratio	2.00352190
Dispersion correction	-0.029750920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.48348	-35.31334	0.17015
y	1.71397	-2.54174	-0.82777
z	27.38069	-25.94768	1.43302
μ [Debye]			4.22863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11923737	Eh
Final Single Point Energy	-2137.14898829
Nuclear Repulsion	3865.6554075	Eh
Dispersion correction	-0.029750920	Eh

Report data

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