ethametsulfuron_CONF429_gas

Title:	ethametsulfuron_CONF429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428497
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_gas
S	1.856164	-0.333241	-1.497330
O	1.869431	1.111917	-1.594582
O	2.214290	-1.158374	-2.622206
O	2.991935	2.338166	1.319460
O	1.029705	1.265463	1.267315
O	-2.891894	2.314907	-0.352518
O	0.566858	-2.942987	-0.784975
N	0.303911	-0.690079	-1.011634
N	-1.451036	-2.049004	-0.321793
N	-3.582790	-1.541939	0.268906
N	-2.106091	0.179044	-0.366941
N	-4.311362	0.716687	0.249099
N	-5.725118	-0.949037	0.858795
C	2.876918	-0.811382	-0.120313
C	3.045431	0.035856	0.973495
C	3.581605	-1.999751	-0.219459
C	3.950706	-0.325029	1.961937
C	4.460472	-2.359098	0.790432
C	4.647993	-1.520551	1.875673
C	2.226182	1.269660	1.175558
C	-0.121588	-1.956912	-0.722210
C	-2.412399	-1.091483	-0.135723
C	-4.504609	-0.590766	0.447519
C	-3.102420	1.035585	-0.152068
C	-1.591753	2.755792	-0.759791
C	2.325352	3.579185	1.519546
C	-1.649967	4.256610	-0.910385
C	-6.162582	-2.290902	1.134667
H	3.445590	-2.636977	-1.080724
H	-0.335804	0.089515	-0.816965
H	4.105377	0.326596	2.811412
H	5.004123	-3.291021	0.719106
H	5.342473	-1.791944	2.659337
H	-0.849850	2.466922	-0.013182
H	-1.314001	2.283741	-1.705453
H	-6.372609	-0.188012	0.973504
H	3.108611	4.324069	1.625620
H	1.700037	3.829542	0.662140
H	1.707093	3.566305	2.417293
H	-1.908142	4.743215	0.029662
H	-0.672377	4.622593	-1.223968
H	-2.376950	4.557456	-1.663905
H	-6.495854	-2.389168	2.168782
H	-5.337612	-2.977029	0.973160
H	-6.984642	-2.579643	0.477970
H	-1.747905	-2.991037	-0.115423

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	1.779532
S1	N8	1.665150
S1	O2	1.448487
S1	O3	1.440293
O4	C26	1.422848
O4	C20	1.322418
O5	C20	1.199998
O6	C25	1.431998
O6	C24	1.311932
O7	C21	1.204260
N8	C21	1.367363
N8	H30	1.027082
N9	C21	1.391491
N9	C22	1.369557
N9	H46	1.009032
N10	C23	1.336556
N10	C22	1.317744
N11	C24	1.331354
N11	C22	1.327225
N12	C23	1.336469
N12	C24	1.313077
N13	C28	1.438083
N13	C23	1.336843
N13	H36	1.005764
C14	C15	1.393781
C14	C16	1.385148
C15	C20	1.494748
C15	C17	1.388084
C16	C18	1.386152
C16	H29	1.079970
C17	C19	1.386695
C17	H31	1.081733
C18	C19	1.384223
C18	H32	1.081261
C19	H33	1.081705
C25	C27	1.509477
C25	H35	1.092820
C25	H34	1.091463
C26	H38	1.090341
C26	H39	1.090119
C26	H37	1.086093
C27	H41	1.089936
C27	H40	1.089554
C27	H42	1.089406
C28	H45	1.091057
C28	H43	1.090926
C28	H44	1.085095

Total SCF energy

	Value	Units
Total Energy	-1760.70019981	Eh
Nuclear Repulsion	3011.14940557	Eh
Electronic Energy	-4771.84960538	Eh
One Electron Energy	-8399.43821125	Eh
Two Electron Energy	3627.58860587	Eh
Potential Energy	-3515.12935103	Eh
Kinetic Energy	1754.42915122	Eh
Virial Ratio	2.00357441
Dispersion correction	-0.024977068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.28198	8.63159	-0.65039
y	11.77703	-11.45670	0.32033
z	8.57487	-6.63761	1.93726
μ [Debye]			5.25766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70019981	Eh
Final Single Point Energy	-1760.72517687
Nuclear Repulsion	3011.14940557	Eh
Dispersion correction	-0.024977068	Eh

Report data

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