ethametsulfuron_CONF426_gas

Title:	ethametsulfuron_CONF426_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428500
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
ethametsulfuron_CONF426_gas
S	2.108567	-0.002509	-1.455170
O	2.222666	1.438035	-1.366660
O	2.492119	-0.707003	-2.651492
O	3.200195	2.171512	1.834942
O	1.185917	1.297688	1.410639
O	-5.558152	-0.415037	0.580498
O	0.627385	-2.583638	-1.153211
N	0.505654	-0.307467	-1.117339
N	-1.354424	-1.626702	-0.664212
N	-1.883109	0.623498	-0.458556
N	-3.469213	-1.069749	-0.053288
N	-4.086518	1.194760	0.190784
N	-2.524098	2.804331	-0.213697
C	2.995045	-0.722783	-0.088969
C	3.134234	-0.042157	1.120035
C	3.632741	-1.933541	-0.303912
C	3.941246	-0.594936	2.105404
C	4.411631	-2.485247	0.701195
C	4.568871	-1.814457	1.901443
C	2.382154	1.209179	1.440025
C	-0.004824	-1.570211	-0.999202
C	-2.259566	-0.639052	-0.383625
C	-2.840947	1.510818	-0.157413
C	-4.332344	-0.098953	0.223949
C	-5.945606	-1.787563	0.644524
C	2.602861	3.413860	2.186005
C	-6.310236	-2.346359	-0.713869
C	-1.214238	3.303310	-0.554540
H	3.522689	-2.439602	-1.251560
H	-0.094960	0.483390	-0.853746
H	4.072351	-0.075296	3.044941
H	4.901378	-3.435174	0.537141
H	5.185192	-2.235860	2.684128
H	-5.161289	-2.383695	1.112744
H	-6.813202	-1.789845	1.303543
H	-3.264397	3.444012	0.014134
H	1.894045	3.303866	3.007055
H	3.419657	4.060714	2.492772
H	2.090027	3.856669	1.331944
H	-6.702793	-3.357070	-0.597135
H	-7.080089	-1.743761	-1.195166
H	-5.444402	-2.398650	-1.371513
H	-1.238924	4.388758	-0.500800
H	-0.921754	3.022173	-1.566902
H	-0.451927	2.940220	0.134318
H	-1.712359	-2.566093	-0.577859

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	C14	1.780770
S1	N8	1.666271
S1	O2	1.447764
S1	O3	1.440351
O4	C26	1.422491
O4	C20	1.323342
O5	C20	1.199867
O6	C25	1.427602
O6	C24	1.315158
O7	C21	1.204343
N8	C21	1.367138
N8	H30	1.027460
N9	C21	1.391700
N9	C22	1.368745
N9	H46	1.008975
N10	C23	1.339954
N10	C22	1.319609
N11	C24	1.328270
N11	C22	1.325846
N12	C23	1.331383
N12	C24	1.317279
N13	C28	1.442528
N13	C23	1.332943
N13	H36	1.004560
C14	C15	1.394387
C14	C16	1.385205
C15	C20	1.494610
C15	C17	1.388447
C16	C18	1.386106
C16	H29	1.079929
C17	C19	1.386631
C17	H31	1.081640
C18	C19	1.383936
C18	H32	1.081262
C19	H33	1.081678
C25	C27	1.513420
C25	H34	1.090760
C25	H35	1.089511
C26	H37	1.090249
C26	H39	1.090183
C26	H38	1.086132
C27	H40	1.090534
C27	H41	1.089699
C27	H42	1.088530
C28	H44	1.090624
C28	H45	1.089715
C28	H43	1.087058

Total SCF energy

	Value	Units
Total Energy	-1760.70024240	Eh
Nuclear Repulsion	2992.67391247	Eh
Electronic Energy	-4753.37415487	Eh
One Electron Energy	-8362.49024769	Eh
Two Electron Energy	3609.11609282	Eh
Potential Energy	-3515.13320717	Eh
Kinetic Energy	1754.43296477	Eh
Virial Ratio	2.00357225
Dispersion correction	-0.024922621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.94044	12.61589	-0.32455
y	3.33808	-2.84815	0.48993
z	7.57968	-5.74719	1.83250
μ [Debye]			4.89150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.7002424	Eh
Final Single Point Energy	-1760.72516502
Nuclear Repulsion	2992.67391247	Eh
Dispersion correction	-0.024922621	Eh

Report data

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