triflusulfuron_CONF653_gas

Title:	triflusulfuron_CONF653_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428663
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_CONF653_gas
S	3.069457	0.812175	0.441974
F	-5.636818	-0.358595	-4.390223
F	-4.661416	1.252833	-3.329395
F	-6.637086	0.634400	-2.753187
O	2.841248	1.294442	1.791179
O	3.879284	1.579120	-0.467342
O	2.673530	-1.001576	3.831652
O	1.018948	-1.006220	2.325190
O	2.029075	-0.406413	-2.127906
O	-4.656721	-0.240248	-0.984447
N	1.520828	0.646464	-0.170776
N	-0.142184	-0.111232	-1.609508
N	-2.083463	1.907409	2.037571
N	-1.078876	0.910134	0.245984
N	-2.404054	-0.172938	-1.369914
N	-3.422588	0.826230	0.506615
C	3.679619	-0.862584	0.561777
C	4.623919	-1.380090	-0.335236
C	3.233119	-1.608634	1.658988
C	5.075698	-2.678496	-0.091909
C	3.727869	-2.884271	1.872855
C	5.213475	-0.660186	-1.514097
C	4.644813	-3.421819	0.987136
C	2.176484	-1.139298	2.613943
C	1.219379	0.026016	-1.347496
C	-1.240333	0.229594	-0.869149
C	-2.207876	1.199877	0.912983
C	-3.441591	0.155376	-0.619120
C	-0.767898	2.286249	2.513535
C	-3.229051	2.292982	2.829498
C	1.779220	-0.543652	4.837226
C	-4.857932	-0.835758	-2.241926
C	-5.455412	0.191284	-3.184328
H	5.798848	-3.105535	-0.774358
H	3.394266	-3.458614	2.726519
H	5.839952	-1.350663	-2.076146
H	5.835933	0.176799	-1.204317
H	4.451575	-0.273864	-2.183681
H	5.029453	-4.420531	1.144791
H	-0.341305	-0.608962	-2.464476
H	-0.230987	2.893436	1.784591
H	-0.158304	1.413734	2.748952
H	-0.888392	2.877025	3.418269
H	-3.268156	3.378606	2.934332
H	-3.172994	1.852385	3.826644
H	-4.141678	1.955574	2.351076
H	2.360978	-0.494687	5.753167
H	1.399181	0.449639	4.597224
H	0.937898	-1.223472	4.972763
H	-3.935814	-1.233172	-2.667421
H	-5.568326	-1.653198	-2.107667
H	0.738909	0.899657	0.445454

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	1.786468
S1	N11	1.673671
S1	O5	1.450867
S1	O6	1.439055
F2	C33	1.337706
F3	C33	1.333552
F4	C33	1.333637
O7	C31	1.421501
O7	C24	1.322436
O8	C24	1.200407
O9	C25	1.204841
O10	C32	1.405835
O10	C28	1.329106
N11	C25	1.364000
N11	H52	1.027250
N12	C25	1.393320
N12	C26	1.367562
N12	H40	1.009136
N13	C29	1.449404
N13	C30	1.445056
N13	C27	1.334458
N14	C27	1.342937
N14	C26	1.316330
N15	C26	1.329302
N15	C28	1.322106
N16	C27	1.334268
N16	C28	1.310605
C17	C18	1.401480
C17	C19	1.399937
C18	C22	1.501849
C18	C20	1.396127
C19	C24	1.499564
C19	C21	1.384834
C20	C23	1.379322
C20	H34	1.082148
C21	C23	1.383561
C21	H35	1.081621
C22	H36	1.088637
C22	H37	1.088100
C22	H38	1.085393
C23	H39	1.081771
C29	H41	1.090096
C29	H42	1.090096
C29	H43	1.087234
C30	H45	1.091590
C30	H44	1.091375
C30	H46	1.084260
C31	H48	1.090256
C31	H49	1.090114
C31	H47	1.086180
C32	C33	1.516548
C32	H51	1.091281
C32	H50	1.090544

Total SCF energy

	Value	Units
Total Energy	-2137.11805439	Eh
Nuclear Repulsion	3910.70084231	Eh
Electronic Energy	-6047.81889670	Eh
One Electron Energy	-10715.93016287	Eh
Two Electron Energy	4668.11126617	Eh
Potential Energy	-4266.74854308	Eh
Kinetic Energy	2129.63048869	Eh
Virial Ratio	2.00351590
Dispersion correction	-0.030456713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.52973	-29.75558	-0.22585
y	-3.13063	1.79629	-1.33434
z	31.34091	-29.68177	1.65914
μ [Debye]			5.44218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11805439	Eh
Final Single Point Energy	-2137.1485111
Nuclear Repulsion	3910.70084231	Eh
Dispersion correction	-0.030456713	Eh

Report data

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