ethametsulfuron_CONF458_gas

Title:	ethametsulfuron_CONF458_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428476
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_CONF458_gas
S	1.831738	-0.409556	-1.472555
O	1.834555	1.028910	-1.640509
O	2.191528	-1.286528	-2.557014
O	2.934279	2.379640	1.319370
O	0.989779	1.281565	1.205456
O	-2.919052	2.263913	-0.471798
O	0.566680	-2.987728	-0.611467
N	0.283424	-0.753815	-0.965418
N	-1.456651	-2.083548	-0.189264
N	-3.593864	-1.556592	0.368783
N	-2.126621	0.133851	-0.361940
N	-4.336039	0.695908	0.214592
N	-5.732907	-0.960426	0.910441
C	2.864834	-0.814608	-0.079781
C	3.030380	0.077535	0.978877
C	3.589587	-1.993443	-0.139887
C	3.953740	-0.229505	1.969344
C	4.485519	-2.298619	0.872855
C	4.670936	-1.415180	1.921971
C	2.188342	1.299629	1.151360
C	-0.129407	-2.005146	-0.601190
C	-2.424415	-1.123404	-0.060298
C	-4.518898	-0.599376	0.486697
C	-3.127015	0.997377	-0.199694
C	-1.618459	2.683108	-0.901069
C	2.243751	3.606997	1.522261
C	-1.675517	4.173762	-1.130427
C	-6.091237	-2.307485	1.270339
H	3.455992	-2.666046	-0.974195
H	-0.360486	0.030572	-0.807307
H	4.106202	0.456550	2.791490
H	5.044237	-3.223416	0.831234
H	5.379062	-1.643591	2.707074
H	-0.876618	2.433092	-0.140591
H	-1.340307	2.162230	-1.820623
H	-6.400059	-0.216195	1.010324
H	3.012506	4.364740	1.642744
H	1.621284	3.854635	0.662122
H	1.617663	3.574867	2.414191
H	-1.931018	4.709880	-0.216944
H	-0.698263	4.521170	-1.465330
H	-2.404057	4.434909	-1.897129
H	-5.533367	-2.660921	2.138561
H	-5.911254	-3.001021	0.449755
H	-7.151038	-2.328804	1.511019
H	-1.748591	-3.013785	0.071022

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	1.780779
S1	N8	1.665226
S1	O2	1.448241
S1	O3	1.440340
O4	C26	1.422814
O4	C20	1.323281
O5	C20	1.199919
O6	C25	1.432320
O6	C24	1.312022
O7	C21	1.204205
N8	C21	1.367085
N8	H30	1.027075
N9	C21	1.391908
N9	C22	1.369334
N9	H46	1.009118
N10	C23	1.336359
N10	C22	1.318853
N11	C24	1.331461
N11	C22	1.326785
N12	C23	1.336128
N12	C24	1.313109
N13	C28	1.439616
N13	C23	1.335565
N13	H36	1.004464
C14	C15	1.394303
C14	C16	1.385111
C15	C20	1.494086
C15	C17	1.388486
C16	C18	1.386172
C16	H29	1.079959
C17	C19	1.386521
C17	H31	1.081591
C18	C19	1.384012
C18	H32	1.081271
C19	H33	1.081666
C25	C27	1.509275
C25	H35	1.092823
C25	H34	1.091404
C26	H38	1.090243
C26	H39	1.090210
C26	H37	1.086128
C27	H41	1.089898
C27	H40	1.089566
C27	H42	1.089404
C28	H43	1.090846
C28	H44	1.089378
C28	H45	1.086996

Total SCF energy

	Value	Units
Total Energy	-1760.70075282	Eh
Nuclear Repulsion	3011.98875677	Eh
Electronic Energy	-4772.68950959	Eh
One Electron Energy	-8401.14375826	Eh
Two Electron Energy	3628.45424866	Eh
Potential Energy	-3515.13026462	Eh
Kinetic Energy	1754.42951180	Eh
Virial Ratio	2.00357452
Dispersion correction	-0.024968343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.13739	8.50284	-0.63454
y	11.96082	-11.54497	0.41585
z	8.26867	-6.28460	1.98408
μ [Debye]			5.39923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70075282	Eh
Final Single Point Energy	-1760.72572116
Nuclear Repulsion	3011.98875677	Eh
Dispersion correction	-0.024968343	Eh

Report data

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