ethametsulfuron_CONF432_gas

Title:	ethametsulfuron_CONF432_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428494
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_CONF432_gas
S	1.773104	-0.018700	1.567092
O	2.069948	-0.591961	2.854635
O	1.786206	1.415401	1.364987
O	3.051439	1.994300	-1.739648
O	1.090116	0.948113	-1.494048
O	-2.920671	2.314557	-0.255662
O	0.511303	-2.727977	1.345522
N	0.246021	-0.479090	1.088353
N	-1.489159	-1.959299	0.641532
N	-3.611982	-1.589698	-0.074033
N	-2.142849	0.228276	0.212928
N	-4.339261	0.626586	-0.527710
N	-5.740302	-1.147957	-0.782969
C	2.865809	-0.763428	0.374835
C	3.097376	-0.162699	-0.861750
C	3.568295	-1.891990	0.763680
C	4.064874	-0.707436	-1.695263
C	4.509921	-2.440369	-0.092977
C	4.761600	-1.845123	-1.316950
C	2.283156	0.982325	-1.370618
C	-0.172767	-1.780213	1.055881
C	-2.446243	-1.063039	0.246980
C	-4.528659	-0.693828	-0.452193
C	-3.134047	1.021820	-0.188023
C	-1.625454	2.828510	0.074476
C	2.388846	3.143372	-2.254340
C	-1.676809	4.327054	-0.098412
C	-6.105138	-2.540616	-0.788053
H	3.382827	-2.335624	1.730660
H	-0.382774	0.241234	0.714067
H	4.269554	-0.247218	-2.652509
H	5.052227	-3.326797	0.205825
H	5.505595	-2.262413	-1.982090
H	-1.368785	2.567844	1.104283
H	-0.870843	2.385858	-0.578214
H	-6.397797	-0.453165	-1.089688
H	1.796722	2.907015	-3.138616
H	1.738363	3.589675	-1.501625
H	3.173523	3.846885	-2.517205
H	-2.418872	4.782021	0.556673
H	-0.704336	4.749713	0.153557
H	-1.910115	4.603607	-1.126158
H	-5.574770	-3.101569	-1.558522
H	-7.171824	-2.616360	-0.980999
H	-5.896380	-3.008178	0.172523
H	-1.784696	-2.924099	0.629287

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	1.780478
S1	N8	1.665272
S1	O3	1.448331
S1	O2	1.440316
O4	C26	1.422780
O4	C20	1.323078
O5	C20	1.199896
O6	C25	1.432036
O6	C24	1.311973
O7	C21	1.204201
N8	C21	1.367245
N8	H30	1.026811
N9	C21	1.391634
N9	C22	1.369293
N9	H46	1.009124
N10	C23	1.336370
N10	C22	1.318850
N11	C24	1.331521
N11	C22	1.326914
N12	C23	1.336064
N12	C24	1.313064
N13	C28	1.439663
N13	C23	1.335562
N13	H36	1.004546
C14	C15	1.394145
C14	C16	1.385041
C15	C20	1.494316
C15	C17	1.388357
C16	C18	1.386088
C16	H29	1.079935
C17	C19	1.386679
C17	H31	1.081672
C18	C19	1.384113
C18	H32	1.081265
C19	H33	1.081698
C25	C27	1.509358
C25	H34	1.092853
C25	H35	1.091505
C26	H38	1.090364
C26	H37	1.090147
C26	H39	1.086161
C27	H41	1.089877
C27	H42	1.089576
C27	H40	1.089398
C28	H43	1.090679
C28	H45	1.088531
C28	H44	1.086639

Total SCF energy

	Value	Units
Total Energy	-1760.70072983	Eh
Nuclear Repulsion	3008.90730420	Eh
Electronic Energy	-4769.60803403	Eh
One Electron Energy	-8394.97568050	Eh
Two Electron Energy	3625.36764647	Eh
Potential Energy	-3515.13116428	Eh
Kinetic Energy	1754.43043445	Eh
Virial Ratio	2.00357398
Dispersion correction	-0.024904015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.69074	8.13413	-0.55661
y	9.54965	-9.63995	-0.09030
z	-11.13760	9.14785	-1.98976
μ [Debye]			5.25673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70072983	Eh
Final Single Point Energy	-1760.72563385
Nuclear Repulsion	3008.9073042	Eh
Dispersion correction	-0.024904015	Eh

Report data

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