triflusulfuron_CONF640_gas

Title:	triflusulfuron_CONF640_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428668
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_CONF640_gas
S	2.198920	-0.489784	-1.389393
F	-2.218379	4.187650	0.792321
F	-2.667262	4.080740	-1.307779
F	-0.627170	4.336085	-0.657337
O	2.070870	0.953994	-1.367617
O	2.545718	-1.169730	-2.609046
O	3.022990	2.158690	1.341755
O	1.185655	0.886715	1.449929
O	1.113974	-3.251903	-0.821496
O	-2.818677	1.649802	-0.077469
N	0.695693	-1.013008	-0.868875
N	-0.968795	-2.550661	-0.340465
N	-5.396932	-1.986883	0.610711
N	-3.166548	-2.287329	0.139368
N	-1.823141	-0.389133	-0.235134
N	-4.106075	-0.121227	0.267053
C	3.310958	-0.953872	-0.070996
C	4.193438	-2.037167	-0.182332
C	3.314145	-0.126809	1.058443
C	5.041583	-2.271187	0.901417
C	4.193240	-0.382524	2.097654
C	4.332032	-2.945624	-1.370001
C	5.047542	-1.468006	2.022961
C	2.366000	1.016271	1.267892
C	0.357357	-2.322960	-0.695422
C	-2.022785	-1.701748	-0.139819
C	-4.198929	-1.454599	0.333720
C	-2.912637	0.334327	-0.013320
C	-5.607365	-3.411166	0.706825
C	-6.570284	-1.171065	0.819510
C	2.252902	3.333913	1.569090
C	-1.559065	2.226497	-0.349887
C	-1.784176	3.721922	-0.378249
H	5.724555	-3.108785	0.846092
H	4.206428	0.261144	2.966734
H	4.709703	-2.412321	-2.240089
H	3.389451	-3.405257	-1.650285
H	5.039306	-3.738443	-1.132709
H	5.727662	-1.679906	2.836976
H	-1.193763	-3.528352	-0.230655
H	-6.003825	-3.667628	1.691641
H	-4.677167	-3.945370	0.553443
H	-6.330126	-3.739352	-0.043711
H	-6.979176	-1.346184	1.816978
H	-7.340728	-1.426239	0.088494
H	-6.324646	-0.120160	0.719880
H	2.967617	4.148833	1.635055
H	1.569786	3.521054	0.741555
H	1.683814	3.270685	2.496654
H	-0.822882	1.978963	0.419302
H	-1.161585	1.906145	-1.317131
H	0.006844	-0.297921	-0.621085

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	1.786107
S1	N11	1.674632
S1	O5	1.449609
S1	O6	1.438801
F2	C33	1.332542
F3	C33	1.331397
F4	C33	1.339309
O7	C31	1.423329
O7	C24	1.319929
O8	C24	1.201306
O9	C25	1.204699
O10	C32	1.411882
O10	C28	1.320386
N11	C25	1.364013
N11	H52	1.023358
N12	C25	1.391590
N12	C26	1.368140
N12	H40	1.009232
N13	C30	1.444268
N13	C29	1.442949
N13	C27	1.339874
N14	C27	1.340531
N14	C26	1.314931
N15	C26	1.331128
N15	C28	1.326498
N16	C27	1.338263
N16	C28	1.307835
C17	C18	1.401676
C17	C19	1.399884
C18	C22	1.501686
C18	C20	1.395932
C19	C24	1.499827
C19	C21	1.384976
C20	C23	1.379491
C20	H34	1.082165
C21	C23	1.383359
C21	H35	1.081565
C22	H38	1.088626
C22	H36	1.088164
C22	H37	1.085486
C23	H39	1.081705
C29	H43	1.092426
C29	H41	1.092161
C29	H42	1.083590
C30	H45	1.092283
C30	H44	1.092155
C30	H46	1.083820
C31	H49	1.090061
C31	H48	1.089258
C31	H47	1.085939
C32	C33	1.512539
C32	H51	1.093699
C32	H50	1.093110

Total SCF energy

	Value	Units
Total Energy	-2137.12023926	Eh
Nuclear Repulsion	3967.11348519	Eh
Electronic Energy	-6104.23372445	Eh
One Electron Energy	-10828.64555104	Eh
Two Electron Energy	4724.41182659	Eh
Potential Energy	-4266.74608333	Eh
Kinetic Energy	2129.62584407	Eh
Virial Ratio	2.00351911
Dispersion correction	-0.030092125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10545	-0.73985	-0.63440
y	-27.75078	26.72221	-1.02857
z	10.24734	-8.54747	1.69986
μ [Debye]			5.30131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.12023926	Eh
Final Single Point Energy	-2137.15033139
Nuclear Repulsion	3967.11348519	Eh
Dispersion correction	-0.030092125	Eh

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