ethametsulfuron_CONF403_gas

Title:	ethametsulfuron_CONF403_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428518
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_CONF403_gas
S	1.848554	-0.190130	-1.471813
O	1.867816	1.258182	-1.490358
O	2.202561	-0.953260	-2.641004
O	2.968396	2.282084	1.587485
O	1.008222	1.231305	1.356988
O	-2.921813	2.398425	-0.228913
O	0.567510	-2.829163	-0.866282
N	0.295121	-0.570459	-1.006765
N	-1.444082	-1.957922	-0.336177
N	-3.572719	-1.482522	0.288531
N	-2.112226	0.267320	-0.305177
N	-4.319637	0.769609	0.328982
N	-5.716024	-0.921858	0.905579
C	2.869232	-0.749029	-0.124393
C	3.033434	0.023920	1.024406
C	3.581135	-1.923656	-0.302970
C	3.941802	-0.398548	1.985679
C	4.462830	-2.345619	0.679826
C	4.646072	-1.581411	1.819051
C	2.207303	1.235699	1.311820
C	-0.122629	-1.848350	-0.756023
C	-2.408457	-1.011141	-0.110508
C	-4.500566	-0.543742	0.497222
C	-3.115449	1.110993	-0.068024
C	-1.643213	2.886740	-0.650242
C	2.294784	3.497972	1.892391
C	-1.425016	2.748528	-2.141615
C	-6.136163	-2.272137	1.166774
H	3.448189	-2.502241	-1.205029
H	-0.341361	0.197878	-0.764750
H	4.092901	0.194358	2.877639
H	5.011607	-3.267507	0.545430
H	5.342089	-1.900983	2.582918
H	-1.661807	3.939480	-0.369815
H	-0.844841	2.409209	-0.080741
H	-6.366342	-0.168396	1.050324
H	1.702562	3.839822	1.043442
H	1.642504	3.392305	2.759367
H	3.073601	4.224040	2.106590
H	-2.200966	3.268091	-2.702994
H	-0.462686	3.186759	-2.404901
H	-1.405119	1.708622	-2.462968
H	-6.397756	-2.408723	2.217401
H	-5.326689	-2.952745	0.923920
H	-7.002400	-2.535015	0.558386
H	-1.736057	-2.907381	-0.158974

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	1.780363
S1	N8	1.665555
S1	O2	1.448559
S1	O3	1.440380
O4	C26	1.423062
O4	C20	1.322942
O5	C20	1.199939
O6	C25	1.432057
O6	C24	1.311816
O7	C21	1.204343
N8	C21	1.367623
N8	H30	1.026656
N9	C21	1.390868
N9	C22	1.370161
N9	H46	1.009021
N10	C23	1.336323
N10	C22	1.317930
N11	C24	1.332097
N11	C22	1.326692
N12	C23	1.336387
N12	C24	1.313098
N13	C28	1.438052
N13	C23	1.336812
N13	H36	1.005768
C14	C15	1.394328
C14	C16	1.385079
C15	C20	1.494492
C15	C17	1.388401
C16	C18	1.386119
C16	H29	1.079882
C17	C19	1.386696
C17	H31	1.081647
C18	C19	1.383989
C18	H32	1.081247
C19	H33	1.081693
C25	C27	1.513574
C25	H35	1.090764
C25	H34	1.089608
C26	H37	1.090093
C26	H38	1.090084
C26	H39	1.086099
C27	H41	1.089699
C27	H40	1.089583
C27	H42	1.088608
C28	H43	1.091285
C28	H45	1.090691
C28	H44	1.085105

Total SCF energy

	Value	Units
Total Energy	-1760.69899859	Eh
Nuclear Repulsion	3031.68802611	Eh
Electronic Energy	-4792.38702470	Eh
One Electron Energy	-8440.56876578	Eh
Two Electron Energy	3648.18174108	Eh
Potential Energy	-3515.12909090	Eh
Kinetic Energy	1754.43009231	Eh
Virial Ratio	2.00357319
Dispersion correction	-0.026000910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.78121	8.19676	-0.58445
y	7.80160	-7.64067	0.16093
z	6.29158	-4.34718	1.94440
μ [Debye]			5.17689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.69899859	Eh
Final Single Point Energy	-1760.7249995
Nuclear Repulsion	3031.68802611	Eh
Dispersion correction	-0.026000910	Eh

Report data

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