triflusulfuron_CONF656_gas

Title:	triflusulfuron_CONF656_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428660
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_CONF656_gas
S	2.434685	-1.591316	-1.551828
F	-5.058629	0.537271	4.321315
F	-5.393954	2.269111	3.081531
F	-3.434433	1.390932	3.179247
O	2.563319	-0.569290	-2.572959
O	2.592387	-2.980954	-1.892162
O	3.782961	2.092374	-1.362498
O	1.797066	1.485096	-0.533356
O	0.991939	-2.774480	0.817117
O	-4.784609	0.782112	0.781829
N	0.896377	-1.335696	-0.946975
N	-0.866588	-1.530318	0.554322
N	-1.932952	1.631929	-2.615987
N	-1.361294	0.053957	-1.066311
N	-2.831963	-0.403770	0.714215
N	-3.405693	1.222054	-0.891934
C	3.532098	-1.155018	-0.209806
C	4.230277	-2.123095	0.524764
C	3.744507	0.212174	0.005982
C	5.124935	-1.657075	1.490376
C	4.659554	0.626766	0.959308
C	4.125162	-3.611698	0.353594
C	5.342551	-0.313097	1.710240
C	2.974064	1.300129	-0.678226
C	0.405280	-1.944950	0.169181
C	-1.705755	-0.585563	0.032201
C	-2.247373	0.963847	-1.503567
C	-3.622255	0.517083	0.191620
C	-0.671074	1.377766	-3.283281
C	-2.812376	2.626707	-3.186599
C	3.181859	3.190842	-2.035830
C	-5.099216	0.179305	2.013608
C	-4.737621	1.111082	3.155894
H	5.669856	-2.384680	2.077487
H	4.831787	1.682055	1.121598
H	4.707105	-4.101231	1.132552
H	4.518329	-3.935061	-0.608036
H	3.100435	-3.962179	0.425550
H	6.051015	0.005428	2.462989
H	-1.198584	-1.972073	1.398629
H	0.177176	1.593193	-2.633948
H	-0.610025	2.023657	-4.155826
H	-0.589711	0.344915	-3.623067
H	-3.102569	2.343020	-4.200010
H	-2.313174	3.596370	-3.230699
H	-3.706832	2.722887	-2.581435
H	2.485958	2.846705	-2.801308
H	2.653612	3.849654	-1.346153
H	3.996311	3.733116	-2.507359
H	-6.177730	0.015899	2.019221
H	-4.594197	-0.777550	2.150258
H	0.347695	-0.569158	-1.353308

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	1.787650
S1	N11	1.672597
S1	O5	1.450446
S1	O6	1.439372
F2	C33	1.338100
F3	C33	1.333167
F4	C33	1.333102
O7	C31	1.421735
O7	C24	1.322949
O8	C24	1.200218
O9	C25	1.205035
O10	C32	1.406994
O10	C28	1.330283
N11	C25	1.363147
N11	H52	1.026518
N12	C25	1.392085
N12	C26	1.367250
N12	H40	1.009070
N13	C29	1.449902
N13	C30	1.445188
N13	C27	1.335168
N14	C27	1.343216
N14	C26	1.316954
N15	C26	1.329111
N15	C28	1.321226
N16	C27	1.335092
N16	C28	1.310714
C17	C18	1.401506
C17	C19	1.400320
C18	C22	1.502094
C18	C20	1.396422
C19	C24	1.498456
C19	C21	1.384929
C20	C23	1.379121
C20	H34	1.082149
C21	C23	1.383375
C21	H35	1.081498
C22	H36	1.088612
C22	H37	1.088061
C22	H38	1.085394
C23	H39	1.081670
C29	H43	1.090347
C29	H41	1.089757
C29	H42	1.087307
C30	H44	1.091647
C30	H45	1.091510
C30	H46	1.084217
C31	H48	1.090290
C31	H47	1.090259
C31	H49	1.086155
C32	C33	1.517820
C32	H50	1.090837
C32	H51	1.090545

Total SCF energy

	Value	Units
Total Energy	-2137.11842978	Eh
Nuclear Repulsion	3930.19549334	Eh
Electronic Energy	-6067.31392312	Eh
One Electron Energy	-10755.07896759	Eh
Two Electron Energy	4687.76504447	Eh
Potential Energy	-4266.74447048	Eh
Kinetic Energy	2129.62604070	Eh
Virial Ratio	2.00351817
Dispersion correction	-0.030431272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.90828	-27.78493	0.12335
y	2.50150	-1.28908	1.21242
z	-24.96821	24.78070	-0.18751
μ [Debye]			3.13409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11842978	Eh
Final Single Point Energy	-2137.14886106
Nuclear Repulsion	3930.19549334	Eh
Dispersion correction	-0.030431272	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License