triflusulfuron_CONF953_water

Title:	triflusulfuron_CONF953_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428523
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_CONF953_water
S	2.792852	-1.125196	-1.490571
F	-7.274218	2.039354	0.018981
F	-6.964241	-0.032729	0.533519
F	-5.790076	0.866960	-1.019229
O	3.038606	0.105452	-2.218156
O	2.674753	-2.362409	-2.235257
O	1.983403	0.227354	2.175988
O	2.848938	1.520814	0.564923
O	1.348673	-2.870898	0.391351
O	-4.373634	0.503045	1.384782
N	1.369818	-0.860407	-0.666901
N	-0.483649	-1.566922	0.553151
N	-1.269723	2.573407	-1.288871
N	-0.859757	0.499729	-0.425973
N	-2.453755	-0.516074	0.981012
N	-2.894058	1.599571	0.032887
C	3.992270	-1.318117	-0.185875
C	5.078843	-2.180996	-0.367296
C	3.817717	-0.606013	1.006424
C	5.947435	-2.342011	0.713545
C	4.686133	-0.819993	2.064668
C	5.396168	-2.930425	-1.629636
C	5.750267	-1.693893	1.915764
C	2.817382	0.491560	1.192736
C	0.786763	-1.835894	0.101011
C	-1.287775	-0.471466	0.354159
C	-1.686016	1.552861	-0.549213
C	-3.202130	0.554583	0.754895
C	0.057358	2.548454	-1.879716
C	-2.060958	3.769578	-1.495218
C	1.053536	1.249443	2.559609
C	-5.325616	1.533222	1.208564
C	-6.341761	1.095419	0.177207
H	6.796814	-3.002439	0.597149
H	4.550800	-0.284495	2.994753
H	4.753393	-3.799923	-1.757728
H	6.421995	-3.289286	-1.581282
H	5.310366	-2.314680	-2.522726
H	6.434602	-1.856055	2.737040
H	-0.871840	-2.286069	1.151225
H	0.217447	3.488157	-2.400070
H	0.163465	1.739950	-2.602294
H	0.832083	2.448471	-1.120762
H	-3.054027	3.655355	-1.076986
H	-2.155469	3.969896	-2.561875
H	-1.582506	4.629348	-1.025099
H	0.403134	0.792659	3.298774
H	1.575069	2.095132	3.005792
H	0.459227	1.591650	1.714270
H	-5.827380	1.673475	2.166418
H	-4.874695	2.478302	0.907391
H	0.804860	-0.023258	-0.892424

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	1.782710
S1	N11	1.665404
S1	O5	1.450610
S1	O6	1.448862
F2	C33	1.336235
F3	C33	1.336846
F4	C33	1.337165
O7	C31	1.434045
O7	C24	1.316097
O8	C24	1.206030
O9	C25	1.212961
O10	C32	1.413714
O10	C28	1.331103
N11	C25	1.371575
N11	H52	1.034822
N12	C25	1.375036
N12	C26	1.373405
N12	H40	1.012698
N13	C29	1.452881
N13	C30	1.448950
N13	C27	1.327369
N14	C27	1.344239
N14	C26	1.317204
N15	C28	1.325708
N15	C26	1.324554
N16	C27	1.341785
N16	C28	1.306983
C17	C19	1.399692
C17	C18	1.399326
C18	C22	1.501946
C18	C20	1.395921
C19	C24	1.496679
C19	C21	1.385574
C20	C23	1.379950
C20	H34	1.082200
C21	C23	1.385011
C21	H35	1.081726
C22	H36	1.088850
C22	H38	1.088170
C22	H37	1.087860
C23	H39	1.081252
C29	H42	1.089521
C29	H43	1.089131
C29	H41	1.086020
C30	H46	1.090474
C30	H45	1.089411
C30	H44	1.083582
C31	H48	1.089158
C31	H49	1.088534
C31	H47	1.085375
C32	C33	1.512587
C32	H50	1.090377
C32	H51	1.089592

Solvation input


CPCM Dielectric	-0.06594259Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2137.14624851	Eh
Nuclear Repulsion	3960.38606868	Eh
Electronic Energy	-6097.53231720	Eh
One Electron Energy	-10815.64091453	Eh
Two Electron Energy	4718.10859734	Eh
Potential Energy	-4266.68707191	Eh
Kinetic Energy	2129.54082339	Eh
Virial Ratio	2.00357139
Dispersion correction	-0.032932327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.91039	-38.15452	-0.24413
y	8.57601	-5.68343	2.89259
z	1.27516	1.14600	2.42116
μ [Debye]			9.60808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.14624851	Eh
Final Single Point Energy	-2137.17918084
CPCM Dielectric	-0.06594259	Eh
Nuclear Repulsion	3960.38606868	Eh
Dispersion correction	-0.032932327	Eh

Report data

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