triflusulfuron_CONF797_gas

Title:	triflusulfuron_CONF797_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428616
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_CONF797_gas
S	2.231067	-2.275051	-1.091689
F	-7.441813	2.743988	1.367223
F	-6.251172	2.580837	3.160263
F	-6.837433	0.804175	2.095623
O	2.271079	-1.586390	-2.367950
O	2.084925	-3.706077	-1.049427
O	4.137048	0.860051	-2.264600
O	2.340163	1.057440	-0.945605
O	1.221365	-2.542593	1.725637
O	-4.212530	1.390170	1.698018
N	0.942523	-1.554841	-0.306779
N	-0.505783	-1.121973	1.460654
N	-1.804770	1.359454	-2.192191
N	-1.132839	0.098667	-0.411179
N	-2.362771	0.169310	1.601196
N	-3.064509	1.440506	-0.259182
C	3.655574	-1.761878	-0.144500
C	4.338489	-2.634417	0.713971
C	4.096621	-0.449573	-0.347967
C	5.452637	-2.118366	1.377685
C	5.220626	0.011901	0.316608
C	3.998794	-4.075946	0.962867
C	5.890097	-0.823043	1.192995
C	3.390971	0.545799	-1.219351
C	0.613234	-1.803405	0.993956
C	-1.358526	-0.249211	0.844619
C	-2.008475	0.965457	-0.932623
C	-3.178089	0.995320	0.971909
C	-0.662087	0.855964	-2.931103
C	-2.647966	2.336453	-2.840547
C	3.587656	1.789060	-3.189231
C	-5.206839	2.168895	1.077054
C	-6.441733	2.066979	1.946563
H	5.991268	-2.767837	2.055253
H	5.568726	1.023121	0.154543
H	4.668321	-4.473811	1.723541
H	4.118789	-4.679409	0.065549
H	2.978215	-4.202759	1.310956
H	6.761723	-0.464782	1.724103
H	-0.738497	-1.327861	2.421469
H	-0.669655	-0.231936	-2.995773
H	0.279945	1.166174	-2.479175
H	-0.709426	1.251184	-3.943105
H	-3.451930	2.635987	-2.178093
H	-3.082156	1.921820	-3.751944
H	-2.070203	3.223259	-3.108443
H	3.366444	2.747574	-2.719278
H	4.342183	1.925221	-3.958597
H	2.677731	1.394876	-3.642384
H	-4.900875	3.215416	0.991048
H	-5.444113	1.805843	0.074961
H	0.423552	-0.822738	-0.804052

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	1.785983
S1	N11	1.671865
S1	O5	1.450757
S1	O6	1.439090
F2	C33	1.339454
F3	C33	1.331702
F4	C33	1.331717
O7	C31	1.421208
O7	C24	1.322093
O8	C24	1.200379
O9	C25	1.204815
O10	C32	1.407359
O10	C28	1.324088
N11	C25	1.364598
N11	H52	1.025956
N12	C25	1.390811
N12	C26	1.366888
N12	H40	1.009807
N13	C29	1.450937
N13	C30	1.444255
N13	C27	1.335380
N14	C27	1.337897
N14	C26	1.322491
N15	C26	1.325170
N15	C28	1.320242
N16	C27	1.339553
N16	C28	1.314030
C17	C18	1.401667
C17	C19	1.399309
C18	C22	1.501782
C18	C20	1.395762
C19	C24	1.499339
C19	C21	1.384921
C20	C23	1.379617
C20	H34	1.082143
C21	C23	1.383249
C21	H35	1.081667
C22	H36	1.088663
C22	H37	1.088001
C22	H38	1.085739
C23	H39	1.081739
C29	H42	1.089905
C29	H41	1.089847
C29	H43	1.087469
C30	H46	1.091789
C30	H45	1.091369
C30	H44	1.083939
C31	H49	1.090272
C31	H47	1.090202
C31	H48	1.086174
C32	C33	1.513736
C32	H50	1.093717
C32	H51	1.091923

Total SCF energy

	Value	Units
Total Energy	-2137.11838486	Eh
Nuclear Repulsion	3859.05868205	Eh
Electronic Energy	-5996.17706691	Eh
One Electron Energy	-10612.39196715	Eh
Two Electron Energy	4616.21490024	Eh
Potential Energy	-4266.74921368	Eh
Kinetic Energy	2129.63082881	Eh
Virial Ratio	2.00351589
Dispersion correction	-0.030104025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.70198	-38.79742	0.90455
y	-1.12222	3.15093	2.02871
z	-24.16776	22.81903	-1.34874
μ [Debye]			6.60523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11838486	Eh
Final Single Point Energy	-2137.14848889
Nuclear Repulsion	3859.05868205	Eh
Dispersion correction	-0.030104025	Eh

Report data

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