triflusulfuron_CONF689_gas

Title:	triflusulfuron_CONF689_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428653
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_CONF689_gas
S	2.502818	-0.734189	-1.484800
F	-7.269371	-0.655275	0.493634
F	-6.533138	-2.443100	1.448781
F	-5.485062	-1.604367	-0.243637
O	2.690028	0.589172	-2.048000
O	2.475357	-1.885480	-2.348146
O	4.383647	2.379597	-0.239353
O	2.378316	1.870454	0.615455
O	1.010034	-2.646290	0.323345
O	-4.841088	0.674582	1.187346
N	1.044771	-0.599091	-0.676719
N	-0.795609	-1.319888	0.548412
N	-1.672849	2.840716	-1.202164
N	-1.192549	0.782410	-0.343637
N	-2.830587	-0.369367	0.893065
N	-3.312599	1.761618	0.008640
C	3.703650	-0.952900	-0.182711
C	4.285987	-2.196872	0.098237
C	4.088097	0.202532	0.506308
C	5.235189	-2.229175	1.120932
C	5.049494	0.124877	1.500094
C	4.007441	-3.485685	-0.620516
C	5.611761	-1.098654	1.816567
C	3.485635	1.557014	0.276865
C	0.481329	-1.595084	0.064795
C	-1.624476	-0.251256	0.348133
C	-2.076353	1.782728	-0.496089
C	-3.613015	0.673488	0.675454
C	-0.329136	2.878286	-1.747067
C	-2.531970	3.977881	-1.440743
C	3.951826	3.704311	-0.520295
C	-5.326072	-0.479174	1.830813
C	-6.161088	-1.299041	0.863825
H	5.692655	-3.178873	1.365518
H	5.354898	1.017758	2.028821
H	2.952537	-3.741661	-0.613473
H	4.554508	-4.291001	-0.133343
H	4.330063	-3.444579	-1.658762
H	6.355021	-1.167184	2.599557
H	-1.194892	-2.072369	1.089425
H	-0.205846	3.815875	-2.283965
H	-0.149571	2.063710	-2.449374
H	0.427904	2.828544	-0.964149
H	-2.669337	4.132092	-2.512452
H	-2.093749	4.883084	-1.016380
H	-3.501973	3.813330	-0.985005
H	3.149525	3.703661	-1.258418
H	3.609530	4.218967	0.377822
H	4.816978	4.218876	-0.928575
H	-4.522811	-1.097621	2.231413
H	-5.960828	-0.144406	2.652461
H	0.531988	0.286109	-0.762991

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	1.784732
S1	N11	1.672467
S1	O5	1.450354
S1	O6	1.439302
F2	C33	1.334079
F3	C33	1.337709
F4	C33	1.332932
O7	C31	1.421360
O7	C24	1.322705
O8	C24	1.199601
O9	C25	1.204745
O10	C32	1.407271
O10	C28	1.330488
N11	C25	1.363566
N11	H52	1.026630
N12	C25	1.392907
N12	C26	1.367153
N12	H40	1.009133
N13	C29	1.450481
N13	C30	1.445044
N13	C27	1.334427
N14	C27	1.343498
N14	C26	1.316652
N15	C26	1.328761
N15	C28	1.321777
N16	C27	1.335478
N16	C28	1.311075
C17	C18	1.401968
C17	C19	1.399132
C18	C22	1.501743
C18	C20	1.395684
C19	C24	1.500075
C19	C21	1.384892
C20	C23	1.379780
C20	H34	1.082139
C21	C23	1.383231
C21	H35	1.081693
C22	H37	1.088648
C22	H38	1.087993
C22	H36	1.085539
C23	H39	1.081760
C29	H42	1.090419
C29	H43	1.090204
C29	H41	1.087443
C30	H45	1.091565
C30	H44	1.091426
C30	H46	1.084288
C31	H48	1.090253
C31	H47	1.090189
C31	H49	1.086259
C32	C33	1.518058
C32	H51	1.090913
C32	H50	1.090039

Total SCF energy

	Value	Units
Total Energy	-2137.11822055	Eh
Nuclear Repulsion	3894.00379115	Eh
Electronic Energy	-6031.12201170	Eh
One Electron Energy	-10682.59428303	Eh
Two Electron Energy	4651.47227133	Eh
Potential Energy	-4266.74424623	Eh
Kinetic Energy	2129.62602568	Eh
Virial Ratio	2.00351808
Dispersion correction	-0.030049598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.20628	-38.38272	0.82356
y	19.95281	-18.33197	1.62084
z	-3.96903	5.17515	1.20613
μ [Debye]			5.54561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11822055	Eh
Final Single Point Energy	-2137.14827015
Nuclear Repulsion	3894.00379115	Eh
Dispersion correction	-0.030049598	Eh

Report data

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