ethametsulfuron_CONF453_gas

Title:	ethametsulfuron_CONF453_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428481
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_CONF453_gas
S	1.928740	-0.504446	-1.576954
O	2.051913	0.892635	-1.935117
O	2.186741	-1.544090	-2.540141
O	3.332965	2.504223	0.890174
O	1.295903	1.584354	0.846045
O	-5.494226	-0.030706	1.193448
O	0.485890	-2.828415	-0.358764
N	0.369347	-0.646180	-1.009301
N	-1.434993	-1.704127	0.003546
N	-1.934351	0.517117	-0.444782
N	-3.478463	-0.916266	0.606198
N	-4.061535	1.333563	0.194970
N	-2.537384	2.687713	-0.826909
C	2.955043	-0.816767	-0.154234
C	3.220341	0.181154	0.783466
C	3.574897	-2.052884	-0.074895
C	4.136758	-0.082723	1.793157
C	4.464553	-2.309196	0.956766
C	4.748909	-1.323410	1.885271
C	2.491267	1.484894	0.815170
C	-0.126234	-1.796405	-0.461603
C	-2.305510	-0.648820	0.049329
C	-2.854442	1.485614	-0.345835
C	-4.307223	0.121025	0.647690
C	-5.876721	-1.305125	1.711285
C	2.757766	3.802707	0.969703
C	-6.363787	-2.243692	0.628566
C	-1.263840	3.009236	-1.423631
H	3.365149	-2.808486	-0.817255
H	-0.200948	0.205986	-0.939803
H	4.366737	0.682573	2.521964
H	4.940059	-3.277965	1.023882
H	5.452115	-1.514644	2.684627
H	-5.054090	-1.751115	2.271846
H	-6.680831	-1.078758	2.410765
H	-3.248534	3.392096	-0.741858
H	3.592640	4.495555	1.021530
H	2.157662	4.022192	0.086586
H	2.134230	3.913157	1.857301
H	-6.741345	-3.159504	1.084652
H	-7.176245	-1.797828	0.055389
H	-5.561989	-2.517316	-0.055052
H	-0.439696	2.847514	-0.729038
H	-1.275484	4.058515	-1.707220
H	-1.073938	2.418856	-2.320737
H	-1.785164	-2.559975	0.407201

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	1.781846
S1	N8	1.665540
S1	O2	1.447511
S1	O3	1.440539
O4	C26	1.422406
O4	C20	1.324052
O5	C20	1.199892
O6	C25	1.427796
O6	C24	1.315238
O7	C21	1.204291
N8	C21	1.366964
N8	H30	1.027742
N9	C21	1.392023
N9	C22	1.368784
N9	H46	1.008976
N10	C23	1.339531
N10	C22	1.319588
N11	C24	1.328359
N11	C22	1.325688
N12	C23	1.331414
N12	C24	1.317409
N13	C28	1.442695
N13	C23	1.333042
N13	H36	1.004551
C14	C15	1.394816
C14	C16	1.385099
C15	C20	1.494086
C15	C17	1.388858
C16	C18	1.386185
C16	H29	1.079827
C17	C19	1.386549
C17	H31	1.081540
C18	C19	1.383746
C18	H32	1.081260
C19	H33	1.081683
C25	C27	1.513414
C25	H34	1.090806
C25	H35	1.089544
C26	H39	1.090333
C26	H38	1.090043
C26	H37	1.086158
C27	H40	1.090539
C27	H41	1.089686
C27	H42	1.088615
C28	H45	1.090601
C28	H43	1.089875
C28	H44	1.086989

Total SCF energy

	Value	Units
Total Energy	-1760.70012260	Eh
Nuclear Repulsion	2992.70721709	Eh
Electronic Energy	-4753.40733969	Eh
One Electron Energy	-8362.57867304	Eh
Two Electron Energy	3609.17133335	Eh
Potential Energy	-3515.13361794	Eh
Kinetic Energy	1754.43349534	Eh
Virial Ratio	2.00357188
Dispersion correction	-0.024894322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.07490	11.94647	-0.12842
y	5.81330	-4.79253	1.02077
z	7.62557	-5.96575	1.65983
μ [Debye]			4.96366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.7001226	Eh
Final Single Point Energy	-1760.72501692
Nuclear Repulsion	2992.70721709	Eh
Dispersion correction	-0.024894322	Eh

Report data

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