ethametsulfuron_CONF420_gas

Title:	ethametsulfuron_CONF420_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428506
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_CONF420_gas
S	1.523395	-2.005738	-0.139310
O	1.826394	-2.919783	-1.209913
O	1.079445	-2.485447	1.152860
O	2.496990	-0.608787	3.515364
O	0.969052	0.309214	2.162387
O	-4.731402	2.688290	-1.565817
O	1.281114	-0.280664	-2.570096
N	0.316596	-0.959617	-0.619449
N	-0.738471	0.560562	-2.028244
N	-2.018541	0.190231	-0.128115
N	-2.729083	1.636653	-1.845804
N	-4.087328	1.325823	0.058566
N	-3.365311	-0.082062	1.699275
C	2.940705	-0.958437	0.106653
C	3.114272	-0.259451	1.299602
C	3.911627	-0.939337	-0.881543
C	4.292042	0.450544	1.489725
C	5.069282	-0.202551	-0.687202
C	5.260163	0.487125	0.497904
C	2.053346	-0.169172	2.349209
C	0.367798	-0.247739	-1.785924
C	-1.868484	0.793848	-1.292145
C	-3.153833	0.493690	0.515848
C	-3.816407	1.857838	-1.115559
C	-4.560120	3.307824	-2.840584
C	1.577022	-0.584215	4.599923
C	-4.959717	2.396728	-3.981174
C	-2.443898	-0.993524	2.332740
H	3.763784	-1.497991	-1.793833
H	-0.457034	-0.773916	0.030503
H	4.451348	0.987534	2.415235
H	5.823759	-0.178159	-1.461313
H	6.167660	1.053804	0.657328
H	-5.211507	4.180372	-2.802939
H	-3.533152	3.655135	-2.961081
H	-4.225806	0.165594	2.154853
H	0.714491	-1.218460	4.394356
H	2.117081	-0.975484	5.457300
H	1.231664	0.427323	4.814722
H	-4.288193	1.544268	-4.068595
H	-5.977914	2.029314	-3.855018
H	-4.919709	2.951167	-4.919446
H	-2.289006	-1.894400	1.737723
H	-2.864126	-1.290952	3.290206
H	-1.473546	-0.530363	2.510004
H	-0.686635	1.071692	-2.896630

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	1.779355
S1	N8	1.667713
S1	O3	1.448073
S1	O2	1.439957
O4	C26	1.422397
O4	C20	1.322875
O5	C20	1.199770
O6	C25	1.427652
O6	C24	1.315142
O7	C21	1.204224
N8	C21	1.367500
N8	H30	1.027339
N9	C21	1.391366
N9	C22	1.368647
N9	H46	1.008977
N10	C23	1.340024
N10	C22	1.319787
N11	C24	1.328328
N11	C22	1.325703
N12	C23	1.331527
N12	C24	1.317197
N13	C28	1.442582
N13	C23	1.332934
N13	H36	1.004657
C14	C15	1.393497
C14	C16	1.385491
C15	C20	1.495122
C15	C17	1.388302
C16	C18	1.385925
C16	H29	1.079919
C17	C19	1.386472
C17	H31	1.081807
C18	C19	1.384401
C18	H32	1.081239
C19	H33	1.081708
C25	C27	1.513512
C25	H35	1.090783
C25	H34	1.089524
C26	H39	1.090238
C26	H37	1.090176
C26	H38	1.086209
C27	H42	1.090577
C27	H41	1.089786
C27	H40	1.088703
C28	H43	1.090694
C28	H45	1.089736
C28	H44	1.087104

Total SCF energy

	Value	Units
Total Energy	-1760.70016368	Eh
Nuclear Repulsion	2987.55526950	Eh
Electronic Energy	-4748.25543317	Eh
One Electron Energy	-8352.21984685	Eh
Two Electron Energy	3603.96441368	Eh
Potential Energy	-3515.13012901	Eh
Kinetic Energy	1754.42996533	Eh
Virial Ratio	2.00357392
Dispersion correction	-0.024885856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.02831	10.99911	-0.02920
y	9.32041	-7.90344	1.41697
z	2.99341	-1.83448	1.15893
μ [Debye]			4.65350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70016368	Eh
Final Single Point Energy	-1760.72504953
Nuclear Repulsion	2987.5552695	Eh
Dispersion correction	-0.024885856	Eh

Report data

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