ethametsulfuron_CONF406_water

Title:	ethametsulfuron_CONF406_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428410
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_CONF406_water
S	1.796730	0.118282	1.570536
O	2.102920	-0.364095	2.900819
O	1.840661	1.543475	1.298763
O	2.872332	1.843846	-1.940297
O	0.958212	0.763989	-1.525719
O	-2.872345	2.389892	-0.409485
O	0.536580	-2.550228	1.525488
N	0.246029	-0.325501	1.176533
N	-1.438119	-1.847742	0.689381
N	-3.527164	-1.515672	-0.132125
N	-2.081499	0.321311	0.155271
N	-4.255570	0.680256	-0.665635
N	-5.642239	-1.104312	-0.922826
C	2.858396	-0.712412	0.417860
C	3.018897	-0.225986	-0.881541
C	3.613765	-1.777371	0.881464
C	3.955642	-0.830618	-1.707382
C	4.529546	-2.384530	0.034717
C	4.700319	-1.911224	-1.254625
C	2.158476	0.847686	-1.460240
C	-0.163133	-1.629307	1.158421
C	-2.384630	-0.969400	0.218617
C	-4.448503	-0.644985	-0.567702
C	-3.066274	1.092575	-0.297458
C	-1.614479	2.978243	-0.036047
C	2.158833	2.903632	-2.590402
C	-1.480320	3.167501	1.456430
C	-6.031007	-2.493133	-0.958434
H	3.506328	-2.134381	1.894927
H	-0.378118	0.373473	0.745879
H	4.095401	-0.471948	-2.718077
H	5.113211	-3.220561	0.393208
H	5.417974	-2.378009	-1.914888
H	-0.791047	2.396829	-0.451563
H	-1.617485	3.944054	-0.537902
H	-6.291265	-0.425627	-1.287052
H	2.913652	3.612281	-2.915586
H	1.607931	2.536092	-3.454779
H	1.473877	3.395330	-1.900603
H	-1.456837	2.225786	2.002646
H	-0.548522	3.694628	1.661016
H	-2.296419	3.772885	1.850187
H	-5.473481	-3.067984	-0.226868
H	-5.867245	-2.933873	-1.942799
H	-7.088502	-2.571333	-0.720184
H	-1.724937	-2.817891	0.707611

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	1.773654
S1	N8	1.660378
S1	O3	1.451539
S1	O2	1.447789
O4	C26	1.433480
O4	C20	1.316199
O5	C20	1.204959
O6	C25	1.437999
O6	C24	1.316507
O7	C21	1.213438
N8	C21	1.366621
N8	H30	1.031304
N9	C21	1.375973
N9	C22	1.374404
N9	H46	1.011823
N10	C23	1.340406
N10	C22	1.314084
N11	C24	1.330261
N11	C22	1.327342
N12	C23	1.342787
N12	C24	1.311482
N13	C28	1.442648
N13	C23	1.327441
N13	H36	1.007228
C14	C15	1.396715
C14	C16	1.385514
C15	C20	1.492645
C15	C17	1.387474
C16	C18	1.387183
C16	H29	1.079864
C17	C19	1.388251
C17	H31	1.081518
C18	C19	1.384047
C18	H32	1.080800
C19	H33	1.081140
C25	C27	1.510399
C25	H34	1.090292
C25	H35	1.088420
C26	H39	1.089383
C26	H38	1.088911
C26	H37	1.085210
C27	H41	1.089938
C27	H42	1.089749
C27	H40	1.088913
C28	H44	1.090891
C28	H45	1.086818
C28	H43	1.084656

Solvation input


CPCM Dielectric	-0.05357280Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.72963380	Eh
Nuclear Repulsion	3040.24337657	Eh
Electronic Energy	-4800.97301038	Eh
One Electron Energy	-8459.25559945	Eh
Two Electron Energy	3658.28258908	Eh
Potential Energy	-3515.09869979	Eh
Kinetic Energy	1754.36906598	Eh
Virial Ratio	2.00362556
Dispersion correction	-0.026258483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.68010	7.90943	-0.77067
y	6.27162	-6.74641	-0.47479
z	-8.62436	5.53774	-3.08663
μ [Debye]			8.17598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.7296338	Eh
Final Single Point Energy	-1760.75589229
CPCM Dielectric	-0.0535728	Eh
Nuclear Repulsion	3040.24337657	Eh
Dispersion correction	-0.026258483	Eh

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