tritosulfuron_CONF11_water

Title:	tritosulfuron_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426939
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF11_water
S	2.349221	0.141958	1.458750
F	3.473732	2.317701	-1.183285
F	2.899359	1.246848	-2.947164
F	1.590259	1.271646	-1.263311
F	-6.373318	-0.177294	0.577009
F	-5.886698	-0.264573	-1.518045
F	-5.651712	-2.012219	-0.283772
O	2.403816	1.588858	1.406686
O	2.650444	-0.528806	2.705095
O	1.017416	-2.490244	1.086696
O	-2.475070	2.693796	0.389962
N	0.787419	-0.230783	1.009468
N	-1.006850	-1.652039	0.563632
N	-3.198722	-1.192044	0.133026
N	-1.675812	0.566377	0.466670
N	-3.938752	1.048123	0.070814
C	3.390581	-0.568278	0.195496
C	3.561518	-0.035421	-1.092725
C	4.093639	-1.699067	0.585811
C	4.452813	-0.665737	-1.948755
C	2.876611	1.203396	-1.613396
C	4.977078	-2.313417	-0.288060
C	5.156468	-1.794952	-1.554209
C	0.327846	-1.511376	0.907315
C	-1.979142	-0.717769	0.383331
C	-4.105486	-0.252440	-0.007804
C	-2.682110	1.409884	0.310132
C	-5.523370	-0.693774	-0.308838
C	-1.147474	3.172295	0.641836
H	3.967581	-2.111541	1.575230
H	4.617009	-0.282092	-2.944886
H	0.140056	0.546015	0.826503
H	5.517353	-3.193148	0.032517
H	5.843712	-2.260850	-2.246513
H	-1.309363	-2.616481	0.484519
H	-1.233677	4.253456	0.685197
H	-0.470545	2.895175	-0.164960
H	-0.767064	2.799785	1.592043

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	1.784566
S1	N12	1.667338
S1	O8	1.448865
S1	O9	1.447078
F2	C21	1.335374
F3	C21	1.334669
F4	C21	1.334885
F5	C28	1.331874
F6	C28	1.333568
F7	C28	1.324914
O10	C24	1.210730
O11	C29	1.433497
O11	C27	1.302946
N12	C24	1.364390
N12	H32	1.027604
N13	C24	1.385394
N13	C25	1.360412
N13	H35	1.013865
N14	C25	1.332278
N14	C26	1.313358
N15	C27	1.322363
N15	C25	1.322114
N16	C27	1.329396
N16	C26	1.313562
C17	C18	1.404517
C17	C19	1.387559
C18	C21	1.508265
C18	C20	1.387261
C19	C22	1.386197
C19	H30	1.079340
C20	C23	1.387776
C20	H31	1.080010
C22	C23	1.379899
C22	H33	1.081015
C23	H34	1.081041
C26	C28	1.515187
C29	H38	1.089206
C29	H37	1.089012
C29	H36	1.085459

Solvation input


CPCM Dielectric	-0.04693080Eh
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	-2073.01253505	Eh
Nuclear Repulsion	3250.61913311	Eh
Electronic Energy	-5323.63166816	Eh
One Electron Energy	-9321.37317197	Eh
Two Electron Energy	3997.74150381	Eh
Potential Energy	-4139.17209645	Eh
Kinetic Energy	2066.15956140	Eh
Virial Ratio	2.00331677
Dispersion correction	-0.020594689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.48494	-22.89728	1.58767
y	-2.14536	1.44236	-0.70300
z	6.05989	-7.68180	-1.62191
μ [Debye]			6.03937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01253505	Eh
Final Single Point Energy	-2073.03312974
CPCM Dielectric	-0.0469308	Eh
Nuclear Repulsion	3250.61913311	Eh
Dispersion correction	-0.020594689	Eh

Report data

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