ethoxisulfuron_CONF1350_gas

Title:	ethoxisulfuron_CONF1350_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427791
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
ethoxisulfuron_CONF1350_gas
S	2.414102	0.640784	-1.497963
O	2.760097	0.256380	0.050058
O	0.595353	-1.083587	1.086383
O	2.192321	2.061165	-1.568481
O	3.412849	-0.036252	-2.256364
O	-2.401542	2.327434	-0.027521
O	-4.919157	-1.568979	0.139897
O	1.461526	-2.239478	-1.868759
N	0.915953	-0.013751	-1.720935
N	-0.701700	-1.668289	-1.571225
N	-1.545762	0.370460	-0.837404
N	-2.807984	-1.619704	-0.720802
C	2.004292	0.836447	1.043972
C	0.938969	0.122535	1.592515
C	2.331464	2.097915	1.516862
C	0.208273	0.696576	2.627112
C	1.600487	2.654746	2.553090
C	0.536233	1.954830	3.104646
C	0.988604	-2.233847	1.834592
C	0.649329	-1.371190	-1.714090
C	-1.720509	-0.929412	-1.017158
C	2.471271	-2.524047	1.751593
C	-2.540707	1.037643	-0.262936
C	-3.802384	-0.936314	-0.175201
C	-3.730068	0.424587	0.098239
C	-1.157004	2.951927	-0.315992
C	-5.006608	-2.959820	-0.124512
H	3.162755	2.630950	1.076482
H	-0.633165	0.153836	3.039338
H	1.858513	3.637144	2.923924
H	-0.044616	2.391500	3.905869
H	0.416010	-3.055727	1.404572
H	0.672393	-2.123071	2.878322
H	0.123673	0.595241	-1.471861
H	-0.901068	-2.654928	-1.639942
H	3.069892	-1.735821	2.208511
H	2.685803	-3.448947	2.288668
H	2.790395	-2.647394	0.718225
H	-4.542324	0.966677	0.557136
H	-1.281626	3.993836	-0.034772
H	-0.342216	2.521783	0.267687
H	-0.907816	2.897638	-1.376377
H	-4.899698	-3.178167	-1.187356
H	-4.251694	-3.524658	0.423362
H	-5.996487	-3.259737	0.209150

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	N9	1.650025
S1	O2	1.632130
S1	O4	1.439320
S1	O5	1.425147
O2	C13	1.376802
O3	C19	1.427432
O3	C14	1.352395
O6	C26	1.421999
O6	C23	1.318464
O7	C27	1.418449
O7	C24	1.321641
O8	C20	1.198962
N9	C20	1.383393
N9	H34	1.029862
N10	C20	1.390668
N10	C21	1.375100
N10	H35	1.008923
N11	C23	1.328556
N11	C21	1.323826
N12	C24	1.324211
N12	C21	1.321715
C13	C14	1.394806
C13	C15	1.386351
C14	C16	1.390622
C15	C17	1.384975
C15	H28	1.081252
C16	C18	1.385207
C16	H29	1.082827
C17	C18	1.388068
C17	H30	1.081296
C18	H31	1.081677
C19	C22	1.513078
C19	H33	1.096190
C19	H32	1.090077
C22	H37	1.090832
C22	H36	1.090147
C22	H38	1.088533
C23	C25	1.385953
C24	C25	1.389982
C25	H39	1.078985
C26	H41	1.090681
C26	H42	1.090623
C26	H40	1.086365
C27	H44	1.090460
C27	H43	1.090295
C27	H45	1.086803

Total SCF energy

	Value	Units
Total Energy	-1726.36539641	Eh
Nuclear Repulsion	3032.60381789	Eh
Electronic Energy	-4758.96921430	Eh
One Electron Energy	-8396.70562402	Eh
Two Electron Energy	3637.73640972	Eh
Potential Energy	-3446.52490039	Eh
Kinetic Energy	1720.15950398	Eh
Virial Ratio	2.00360774
Dispersion correction	-0.030560941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.87653	5.73951	-2.13702
y	-5.13216	5.07638	-0.05578
z	16.01332	-14.11565	1.89767
μ [Debye]			7.26576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36539641	Eh
Final Single Point Energy	-1726.39595735
Nuclear Repulsion	3032.60381789	Eh
Dispersion correction	-0.030560941	Eh

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