ethametsulfuron_CONF477_gas

Title:	ethametsulfuron_CONF477_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428464
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_CONF477_gas
S	1.986163	-0.529092	-1.585769
O	2.116718	0.866903	-1.948845
O	2.184390	-1.572832	-2.559263
O	1.531921	1.473114	0.824103
O	3.526219	2.480343	0.909456
O	-5.337989	0.294310	1.335098
O	0.535670	-2.756124	-0.157956
N	0.434970	-0.631284	-0.974540
N	-1.356390	-1.569005	0.166292
N	-1.889464	0.562973	-0.583102
N	-3.365134	-0.688906	0.758626
N	-3.983567	1.472036	0.036925
N	-2.548426	2.631808	-1.304101
C	3.058708	-0.871957	-0.204772
C	3.432337	0.116623	0.706391
C	3.631980	-2.133727	-0.160489
C	4.413493	-0.183394	1.643360
C	4.580309	-2.425352	0.806176
C	4.977274	-1.447502	1.701695
C	2.857949	1.494025	0.787064
C	-0.062365	-1.726011	-0.331749
C	-2.225478	-0.515873	0.104321
C	-2.817689	1.528603	-0.599312
C	-4.192709	0.348048	0.694903
C	-5.693605	-0.885309	2.059110
C	0.881722	2.734018	0.912624
C	-6.253820	-1.964537	1.158577
C	-1.426155	2.762577	-2.201819
H	3.343311	-2.882737	-0.882421
H	-0.157659	0.203150	-1.036988
H	4.732011	0.584179	2.335438
H	5.017300	-3.413640	0.844410
H	5.732079	-1.663464	2.445762
H	-4.839094	-1.255215	2.627205
H	-6.450207	-0.545751	2.765412
H	-3.293449	3.305646	-1.342822
H	1.139934	3.374090	0.068692
H	-0.183906	2.522087	0.900478
H	1.139461	3.252415	1.836430
H	-6.612722	-2.794644	1.767862
H	-7.095021	-1.593604	0.573632
H	-5.497868	-2.352864	0.478455
H	-1.436242	3.765572	-2.619897
H	-1.469464	2.046990	-3.024624
H	-0.475435	2.625972	-1.689002
H	-1.693431	-2.366867	0.684196

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	1.781870
S1	N8	1.670402
S1	O2	1.448334
S1	O3	1.440964
O4	C26	1.421434
O4	C20	1.326710
O5	C20	1.197659
O6	C25	1.429041
O6	C24	1.313166
O7	C21	1.203737
N8	C21	1.363433
N8	H30	1.025373
N9	C21	1.395420
N9	C22	1.366836
N9	H46	1.009161
N10	C23	1.339517
N10	C22	1.322635
N11	C24	1.328237
N11	C22	1.325470
N12	C23	1.329387
N12	C24	1.319100
N13	C28	1.443084
N13	C23	1.336522
N13	H36	1.005294
C14	C15	1.395388
C14	C16	1.386602
C15	C20	1.494545
C15	C17	1.389456
C16	C18	1.385213
C16	H29	1.079598
C17	C19	1.385360
C17	H31	1.081478
C18	C19	1.384098
C18	H32	1.081266
C19	H33	1.081668
C25	C27	1.513120
C25	H34	1.090757
C25	H35	1.089316
C26	H37	1.090223
C26	H39	1.090221
C26	H38	1.086566
C27	H40	1.090466
C27	H41	1.089666
C27	H42	1.088498
C28	H44	1.091306
C28	H45	1.088812
C28	H43	1.086688

Total SCF energy

	Value	Units
Total Energy	-1760.69708903	Eh
Nuclear Repulsion	3014.62815863	Eh
Electronic Energy	-4775.32524766	Eh
One Electron Energy	-8405.44598377	Eh
Two Electron Energy	3630.12073611	Eh
Potential Energy	-3515.13403699	Eh
Kinetic Energy	1754.43694797	Eh
Virial Ratio	2.00356818
Dispersion correction	-0.026239083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.13813	15.57707	-1.56106
y	3.28372	-3.12183	0.16189
z	6.79253	-5.48167	1.31085
μ [Debye]			5.19762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.69708903	Eh
Final Single Point Energy	-1760.72332811
Nuclear Repulsion	3014.62815863	Eh
Dispersion correction	-0.026239083	Eh

Report data

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