triflusulfuron_CONF775_gas

Title:	triflusulfuron_CONF775_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428627
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_CONF775_gas
S	2.370059	-2.163901	-1.125771
F	-6.816358	1.746794	1.947524
F	-5.597274	3.402268	2.584216
F	-6.087480	1.831049	3.977832
O	2.477123	-1.481381	-2.400874
O	2.356630	-3.602044	-1.074348
O	4.075803	1.190999	-2.113775
O	2.129008	1.145830	-1.012154
O	1.106118	-2.449428	1.600324
O	-4.269826	1.625532	0.980606
N	0.943091	-1.564267	-0.493096
N	-0.648938	-1.113849	1.137465
N	-1.768361	1.090738	-2.742756
N	-1.179384	-0.024301	-0.838864
N	-2.474743	0.240209	1.109243
N	-3.066522	1.393078	-0.864287
C	3.636294	-1.509131	-0.049008
C	4.318284	-2.312116	0.875103
C	3.974561	-0.163380	-0.232728
C	5.328342	-1.697620	1.616957
C	4.998185	0.397539	0.512911
C	4.077929	-3.773887	1.122141
C	5.666899	-0.370956	1.448644
C	3.256930	0.765421	-1.166303
C	0.528344	-1.771798	0.788555
C	-1.453308	-0.268894	0.424871
C	-2.017065	0.823875	-1.459073
C	-3.228175	1.058713	0.393525
C	-0.621036	0.495514	-3.399201
C	-2.590787	2.000052	-3.507570
C	3.532367	2.080739	-3.080075
C	-4.528238	1.314094	2.328658
C	-5.773223	2.087541	2.702673
H	5.865078	-2.293524	2.343418
H	5.269354	1.434310	0.366530
H	4.328909	-4.377653	0.252771
H	3.043490	-3.981154	1.378937
H	4.705109	-4.103504	1.948619
H	6.460837	0.064675	2.040195
H	-0.927365	-1.258914	2.096493
H	-0.662726	-0.593351	-3.382091
H	0.315192	0.810459	-2.939063
H	-0.618885	0.814131	-4.438596
H	-2.993869	1.497059	-4.388176
H	-2.005205	2.859266	-3.840080
H	-3.416005	2.355508	-2.900694
H	4.349011	2.324162	-3.753375
H	2.731080	1.601558	-3.642888
H	3.149643	2.992967	-2.622493
H	-4.704545	0.245303	2.475122
H	-3.703513	1.609829	2.982169
H	0.416963	-0.890967	-1.062725

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	1.786475
S1	N11	1.672147
S1	O5	1.450236
S1	O6	1.439125
F2	C33	1.332100
F3	C33	1.331727
F4	C33	1.338124
O7	C31	1.421512
O7	C24	1.322639
O8	C24	1.200284
O9	C25	1.204979
O10	C32	1.407485
O10	C28	1.323248
N11	C25	1.362980
N11	H52	1.026947
N12	C25	1.393064
N12	C26	1.367022
N12	H40	1.009109
N13	C29	1.449678
N13	C30	1.445053
N13	C27	1.334508
N14	C27	1.343790
N14	C26	1.316011
N15	C26	1.330744
N15	C28	1.322823
N16	C27	1.333837
N16	C28	1.311496
C17	C18	1.401384
C17	C19	1.399723
C18	C22	1.501856
C18	C20	1.395769
C19	C24	1.499743
C19	C21	1.385068
C20	C23	1.379488
C20	H34	1.082096
C21	C23	1.383242
C21	H35	1.081598
C22	H38	1.088608
C22	H36	1.087809
C22	H37	1.085803
C23	H39	1.081686
C29	H41	1.089797
C29	H42	1.089697
C29	H43	1.087135
C30	H45	1.091658
C30	H44	1.091304
C30	H46	1.084266
C31	H48	1.090153
C31	H49	1.089963
C31	H47	1.086046
C32	C33	1.512645
C32	H50	1.093092
C32	H51	1.093027

Total SCF energy

	Value	Units
Total Energy	-2137.11925863	Eh
Nuclear Repulsion	3873.64161144	Eh
Electronic Energy	-6010.76087007	Eh
One Electron Energy	-10641.59378532	Eh
Two Electron Energy	4630.83291526	Eh
Potential Energy	-4266.76709302	Eh
Kinetic Energy	2129.64783439	Eh
Virial Ratio	2.00350829
Dispersion correction	-0.029988708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.81235	-36.71843	1.09392
y	-5.33559	6.51695	1.18136
z	-23.89893	23.49849	-0.40044
μ [Debye]			4.21710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.11925863	Eh
Final Single Point Energy	-2137.14924734
Nuclear Repulsion	3873.64161144	Eh
Dispersion correction	-0.029988708	Eh

Report data

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