ethametsulfuron_CONF431_gas

Title:	ethametsulfuron_CONF431_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428495
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_CONF431_gas
S	1.776586	-0.065980	1.631848
O	2.074298	-0.688850	2.895502
O	1.791432	1.374822	1.482979
O	3.075542	2.112681	-1.493491
O	1.106159	1.054324	-1.410927
O	-2.892217	2.325409	-0.222804
O	0.507035	-2.760934	1.323136
N	0.247419	-0.504309	1.135012
N	-1.477466	-1.968981	0.602906
N	-3.567444	-1.583493	-0.191706
N	-2.120858	0.229808	0.216556
N	-4.282920	0.639360	-0.614488
N	-5.668052	-1.114326	-1.002133
C	2.859482	-0.766573	0.406067
C	3.088516	-0.111159	-0.802221
C	3.545315	-1.924890	0.732814
C	4.034638	-0.632541	-1.673808
C	4.466317	-2.447989	-0.161157
C	4.713463	-1.799974	-1.359280
C	2.293962	1.076115	-1.242091
C	-0.170518	-1.803493	1.050389
C	-2.420221	-1.063005	0.195413
C	-4.471664	-0.683463	-0.589598
C	-3.097955	1.029936	-0.205343
C	-1.618320	2.838357	0.182582
C	2.431800	3.309535	-1.915150
C	-1.670583	4.340197	0.040415
C	-6.095723	-2.485809	-1.065532
H	3.362348	-2.411478	1.679459
H	-0.375936	0.228412	0.775522
H	4.236411	-0.129869	-2.610238
H	4.995556	-3.357500	0.087436
H	5.440347	-2.199348	-2.053691
H	-1.412275	2.555184	1.217851
H	-0.829643	2.415305	-0.441834
H	-6.302822	-0.388260	-1.287631
H	1.872365	3.163880	-2.839503
H	1.754632	3.680738	-1.145238
H	3.225462	4.033015	-2.077989
H	-1.853851	4.637806	-0.991629
H	-2.447144	4.777305	0.667102
H	-0.714430	4.762381	0.349482
H	-6.956976	-2.659890	-0.418749
H	-5.285623	-3.129398	-0.738540
H	-6.367493	-2.764330	-2.084725
H	-1.769449	-2.933349	0.549366

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	1.779335
S1	N8	1.666532
S1	O3	1.448549
S1	O2	1.439938
O4	C26	1.422905
O4	C20	1.322323
O5	C20	1.199940
O6	C25	1.431875
O6	C24	1.311824
O7	C21	1.204227
N8	C21	1.367374
N8	H30	1.026978
N9	C21	1.391309
N9	C22	1.369536
N9	H46	1.009022
N10	C23	1.336408
N10	C22	1.317911
N11	C24	1.331511
N11	C22	1.327189
N12	C23	1.336452
N12	C24	1.313047
N13	C28	1.438015
N13	C23	1.336852
N13	H36	1.005790
C14	C15	1.393551
C14	C16	1.385218
C15	C20	1.494798
C15	C17	1.388038
C16	C18	1.386024
C16	H29	1.079991
C17	C19	1.386590
C17	H31	1.081801
C18	C19	1.384378
C18	H32	1.081251
C19	H33	1.081696
C25	C27	1.509459
C25	H34	1.092897
C25	H35	1.091274
C26	H38	1.090464
C26	H37	1.090235
C26	H39	1.086204
C27	H42	1.089950
C27	H40	1.089621
C27	H41	1.089425
C28	H43	1.091050
C28	H45	1.090957
C28	H44	1.085077

Total SCF energy

	Value	Units
Total Energy	-1760.70033881	Eh
Nuclear Repulsion	3011.56351424	Eh
Electronic Energy	-4772.26385305	Eh
One Electron Energy	-8400.25234701	Eh
Two Electron Energy	3627.98849397	Eh
Potential Energy	-3515.12934488	Eh
Kinetic Energy	1754.42900608	Eh
Virial Ratio	2.00357457
Dispersion correction	-0.025012059	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.76156	8.21374	-0.54782
y	10.12241	-10.13683	-0.01441
z	-10.96516	8.98331	-1.98184
μ [Debye]			5.22649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70033881	Eh
Final Single Point Energy	-1760.72535086
Nuclear Repulsion	3011.56351424	Eh
Dispersion correction	-0.025012059	Eh

Report data

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