triflusulfuron_CONF923_water

Title:	triflusulfuron_CONF923_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428529
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_CONF923_water
S	2.155368	-2.578788	-0.743555
F	-6.056209	4.159606	0.330624
F	-3.916409	3.892519	0.271330
F	-4.908556	4.160342	2.155660
O	1.957223	-2.413632	-2.170875
O	2.041769	-3.900331	-0.162944
O	2.238772	1.169183	0.569637
O	2.383419	0.672164	-1.609790
O	1.607290	-1.989807	2.107416
O	-4.139718	1.480789	1.696722
N	1.010419	-1.589665	-0.048591
N	-0.301604	-0.848481	1.724429
N	-2.197017	0.323735	-2.296784
N	-1.250906	-0.311797	-0.319097
N	-2.230596	0.360597	1.715130
N	-3.245993	0.942229	-0.334505
C	3.708616	-1.847482	-0.260270
C	4.832544	-2.664974	-0.092429
C	3.779261	-0.464860	-0.062468
C	6.006110	-2.048414	0.344111
C	4.955553	0.102961	0.400340
C	4.882637	-4.139653	-0.372161
C	6.068045	-0.694959	0.610185
C	2.703904	0.494877	-0.460350
C	0.827677	-1.516793	1.308310
C	-1.295402	-0.242076	0.996154
C	-2.239660	0.323792	-0.970075
C	-3.176863	0.916179	0.970182
C	-1.095120	-0.323237	-2.987640
C	-3.211731	0.953388	-3.116947
C	1.299698	2.219599	0.306032
C	-5.246518	2.090022	1.061606
C	-5.022825	3.583205	0.953887
H	6.889711	-2.658976	0.477439
H	5.012403	1.170140	0.568499
H	4.424047	-4.721634	0.425956
H	5.922311	-4.452041	-0.446260
H	4.396706	-4.410718	-1.307687
H	6.990189	-0.253422	0.962481
H	-0.395403	-0.774945	2.730048
H	-0.136586	0.108325	-2.701756
H	-1.224266	-0.171923	-4.055591
H	-1.071963	-1.396307	-2.798926
H	-2.758238	1.711996	-3.754853
H	-3.967547	1.427366	-2.502045
H	-3.695571	0.212921	-3.754131
H	1.774573	3.030892	-0.244533
H	0.437086	1.857553	-0.251105
H	0.978633	2.579924	1.278279
H	-5.445122	1.674132	0.074557
H	-6.113507	1.907792	1.696950
H	0.277785	-1.174171	-0.651877

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	1.783522
S1	N11	1.665007
S1	O5	1.450441
S1	O6	1.447926
F2	C33	1.337377
F3	C33	1.336307
F4	C33	1.338059
O7	C31	1.433430
O7	C24	1.316020
O8	C24	1.206380
O9	C25	1.212481
O10	C32	1.414052
O10	C28	1.331816
N11	C25	1.371089
N11	H52	1.036022
N12	C25	1.376616
N12	C26	1.373225
N12	H40	1.012658
N13	C29	1.452595
N13	C30	1.448715
N13	C27	1.327394
N14	C27	1.343644
N14	C26	1.317849
N15	C28	1.326288
N15	C26	1.324662
N16	C27	1.341313
N16	C28	1.306777
C17	C18	1.399885
C17	C19	1.398485
C18	C22	1.501811
C18	C20	1.395697
C19	C24	1.495258
C19	C21	1.385740
C20	C23	1.380750
C20	H34	1.082272
C21	C23	1.385045
C21	H35	1.081841
C22	H36	1.089035
C22	H38	1.088492
C22	H37	1.088117
C23	H39	1.081396
C29	H43	1.089784
C29	H41	1.089386
C29	H42	1.086321
C30	H46	1.090136
C30	H44	1.089984
C30	H45	1.083521
C31	H47	1.089415
C31	H48	1.088843
C31	H49	1.085440
C32	C33	1.513683
C32	H51	1.090202
C32	H50	1.089346

Solvation input


CPCM Dielectric	-0.06436667Eh
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	-2137.14592241	Eh
Nuclear Repulsion	3972.32308615	Eh
Electronic Energy	-6109.46900856	Eh
One Electron Energy	-10839.53217608	Eh
Two Electron Energy	4730.06316752	Eh
Potential Energy	-4266.67880417	Eh
Kinetic Energy	2129.53288176	Eh
Virial Ratio	2.00357498
Dispersion correction	-0.033007426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.47065	-26.37710	-0.90644
y	-15.70526	17.65386	1.94860
z	-16.22885	15.44883	-0.78003
μ [Debye]			5.81128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2137.14592241	Eh
Final Single Point Energy	-2137.17892983
CPCM Dielectric	-0.06436667	Eh
Nuclear Repulsion	3972.32308615	Eh
Dispersion correction	-0.033007426	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License