mesosulfuron_CONF290_gas

Title:	mesosulfuron_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428918
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF290_gas
S	-0.237445	0.973074	-1.637280
S	5.733592	0.251915	-0.508905
O	0.733220	0.609543	-2.638300
O	-1.412426	1.744308	-1.981456
O	-1.967561	3.886241	0.752276
O	6.037976	-0.127440	0.856957
O	6.772858	0.460390	-1.494551
O	-2.227420	1.668218	0.856434
O	1.146046	-1.355934	-0.358706
O	-4.030769	-5.145017	1.811017
O	-5.155811	-1.252276	-0.454060
N	4.842537	1.656404	-0.473506
N	-0.846936	-0.408357	-0.928619
N	-0.750249	-2.428519	0.211907
N	-2.386454	-3.784829	1.006825
N	-2.962191	-1.803407	-0.139781
C	0.626366	1.796971	-0.314632
C	2.756507	2.354285	0.651763
C	4.254784	2.184658	0.731538
C	2.006357	1.695761	-0.310116
C	-0.043387	2.584202	0.618924
C	2.096665	3.158478	1.571262
C	0.717839	3.281798	1.548719
C	-1.530945	2.637291	0.730035
C	4.593250	-0.951431	-1.158594
C	-0.060591	-1.378076	-0.371904
C	-2.097151	-2.670021	0.358293
C	-3.372458	4.071108	0.885972
C	-3.674515	-4.046985	1.168095
C	-4.251120	-2.080843	0.028569
C	-4.683501	-3.218360	0.691714
C	-3.012568	-5.999523	2.306412
C	-4.722023	-0.074312	-1.123096
H	4.491256	1.510234	1.557179
H	4.720232	3.139529	0.991543
H	2.501946	1.105249	-1.065618
H	2.662937	3.701069	2.319257
H	0.228640	3.918496	2.273441
H	5.124631	2.316248	-1.182911
H	-1.860840	-0.469201	-0.786280
H	3.729023	-1.050191	-0.506555
H	5.119693	-1.903003	-1.215826
H	4.274247	-0.650189	-2.153469
H	-3.748077	3.648476	1.818139
H	-3.909162	3.620507	0.051139
H	-3.533075	5.145201	0.881377
H	-5.729731	-3.443819	0.828649
H	-2.385481	-6.389676	1.504413
H	-3.530837	-6.821167	2.793321
H	-2.374628	-5.492065	3.030440
H	-4.152856	0.579650	-0.462751
H	-4.119745	-0.304572	-2.003002
H	-5.630589	0.431417	-1.438941
H	-0.152410	-3.129806	0.622290

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	C17	1.781677
S1	N13	1.667942
S1	O4	1.447010
S1	O3	1.440967
S2	C25	1.780595
S2	N12	1.663677
S2	O6	1.449875
S2	O7	1.447423
O5	C28	1.423301
O5	C24	1.323255
O8	C24	1.200065
O9	C26	1.206912
O10	C32	1.418566
O10	C29	1.321340
O11	C33	1.422456
O11	C30	1.318302
N12	C19	1.441054
N12	H39	1.009072
N13	C26	1.366977
N13	H40	1.025653
N14	C26	1.385602
N14	C27	1.376189
N14	H54	1.008776
N15	C29	1.324324
N15	C27	1.321774
N16	C30	1.329154
N16	C27	1.321889
C17	C21	1.392777
C17	C20	1.383705
C18	C19	1.509957
C18	C22	1.388379
C18	C20	1.386214
C19	H35	1.093628
C19	H34	1.091993
C20	H36	1.079396
C21	C24	1.492646
C21	C23	1.389469
C22	C23	1.384513
C22	H37	1.083774
C23	H38	1.081629
C25	H42	1.088994
C25	H43	1.087330
C25	H41	1.087105
C28	H44	1.090249
C28	H45	1.089972
C28	H46	1.086045
C29	C31	1.389824
C30	C31	1.385879
C31	H47	1.078972
C32	H50	1.090274
C32	H48	1.090257
C32	H49	1.086638
C33	H52	1.090868
C33	H51	1.089804
C33	H53	1.086744

Total SCF energy

	Value	Units
Total Energy	-2407.83948579	Eh
Nuclear Repulsion	4072.33107273	Eh
Electronic Energy	-6480.17055851	Eh
One Electron Energy	-11407.29802126	Eh
Two Electron Energy	4927.12746275	Eh
Potential Energy	-4807.51771713	Eh
Kinetic Energy	2399.67823135	Eh
Virial Ratio	2.00340098
Dispersion correction	-0.032170089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.40238	6.01571	-2.38667
y	-0.25156	0.72524	0.47368
z	7.84658	-6.25266	1.59392
μ [Debye]			7.39360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.83948579	Eh
Final Single Point Energy	-2407.87165588
Nuclear Repulsion	4072.33107273	Eh
Dispersion correction	-0.032170089	Eh

Report data

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