ethametsulfuron_CONF429_water

Title:	ethametsulfuron_CONF429_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428401
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_CONF429_water
S	1.892969	-0.326805	-1.508866
O	1.920878	1.122413	-1.598496
O	2.278938	-1.122405	-2.654007
O	2.845529	2.325206	1.179207
O	0.927289	1.183004	1.339272
O	-2.814565	2.327251	-0.303781
O	0.594341	-2.923018	-0.957740
N	0.322292	-0.672184	-1.098258
N	-1.418440	-2.054014	-0.425616
N	-3.523073	-1.537046	0.249055
N	-2.048939	0.182003	-0.396169
N	-4.225401	0.730254	0.307675
N	-5.634555	-0.939300	0.932687
C	2.869616	-0.822609	-0.117998
C	2.958110	0.003698	1.002620
C	3.603868	-1.994632	-0.205604
C	3.796218	-0.368683	2.042617
C	4.424087	-2.361858	0.850627
C	4.518325	-1.552054	1.970098
C	2.119555	1.228893	1.172667
C	-0.110696	-1.943254	-0.840102
C	-2.366613	-1.089656	-0.182590
C	-4.436031	-0.584110	0.486991
C	-3.028215	1.040820	-0.127681
C	-1.523786	2.778965	-0.748393
C	2.154045	3.568612	1.346915
C	-1.565007	4.283606	-0.815506
C	-6.082971	-2.283418	1.201032
H	3.550906	-2.618236	-1.085879
H	-0.326151	0.103633	-0.889021
H	3.878155	0.257878	2.920604
H	4.992354	-3.279148	0.789582
H	5.160465	-1.835098	2.792544
H	-0.761479	2.446964	-0.043187
H	-1.301561	2.353065	-1.728647
H	-6.287260	-0.189536	1.096680
H	2.923419	4.333055	1.380767
H	1.493257	3.761821	0.501909
H	1.580785	3.586477	2.271950
H	-1.757742	4.725098	0.162092
H	-0.598136	4.648379	-1.161672
H	-2.320842	4.637113	-1.516559
H	-6.402655	-2.377544	2.237874
H	-5.282352	-2.991990	1.023378
H	-6.923335	-2.544432	0.558779
H	-1.714945	-3.003836	-0.241747

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	1.770360
S1	N8	1.659793
S1	O2	1.452255
S1	O3	1.446824
O4	C26	1.432597
O4	C20	1.314908
O5	C20	1.204725
O6	C25	1.437997
O6	C24	1.315888
O7	C21	1.212787
N8	C21	1.367385
N8	H30	1.032546
N9	C21	1.376321
N9	C22	1.374074
N9	H46	1.011872
N10	C23	1.340967
N10	C22	1.312964
N11	C24	1.329900
N11	C22	1.328025
N12	C23	1.343157
N12	C24	1.311198
N13	C28	1.442130
N13	C23	1.327126
N13	H36	1.007504
C14	C15	1.395134
C14	C16	1.385799
C15	C20	1.494387
C15	C17	1.386610
C16	C18	1.386809
C16	H29	1.080079
C17	C19	1.388187
C17	H31	1.081736
C18	C19	1.384875
C18	H32	1.080775
C19	H33	1.081145
C25	C27	1.506701
C25	H35	1.091638
C25	H34	1.090253
C26	H38	1.089957
C26	H39	1.088410
C26	H37	1.085106
C27	H40	1.089844
C27	H41	1.089830
C27	H42	1.089830
C28	H45	1.089417
C28	H43	1.089082
C28	H44	1.083802

Solvation input


CPCM Dielectric	-0.05368343Eh
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	-1760.73086785	Eh
Nuclear Repulsion	3025.39948884	Eh
Electronic Energy	-4786.13035669	Eh
One Electron Energy	-8429.38405584	Eh
Two Electron Energy	3643.25369915	Eh
Potential Energy	-3515.11073030	Eh
Kinetic Energy	1754.37986245	Eh
Virial Ratio	2.00362009
Dispersion correction	-0.025571559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.49559	8.48997	-1.00562
y	11.83831	-11.52343	0.31487
z	8.86504	-5.92391	2.94113
μ [Debye]			7.94110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73086785	Eh
Final Single Point Energy	-1760.75643941
CPCM Dielectric	-0.05368343	Eh
Nuclear Repulsion	3025.39948884	Eh
Dispersion correction	-0.025571559	Eh

Report data

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