ethoxisulfuron_CONF1318_gas

Title:	ethoxisulfuron_CONF1318_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427799
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_CONF1318_gas
S	2.187696	1.798539	-0.262613
O	2.889251	0.340625	-0.378711
O	1.184020	-1.633884	0.055912
O	2.507491	2.220902	1.070336
O	2.505235	2.570697	-1.424605
O	-1.330227	0.639955	3.636608
O	-5.089348	-0.858482	1.357971
O	0.055162	1.320916	-2.472367
N	0.575058	1.434911	-0.234419
N	-1.499686	0.703140	-0.964403
N	-1.387163	0.681402	1.356544
N	-3.291376	-0.081399	0.191900
C	2.545134	-0.469212	-1.443840
C	1.653062	-1.519211	-1.198582
C	3.087650	-0.261742	-2.694460
C	1.315118	-2.355274	-2.257197
C	2.746126	-1.105170	-3.740912
C	1.859936	-2.142378	-3.516613
C	0.375454	-2.748153	0.376659
C	-0.235829	1.175564	-1.319513
C	-2.071412	0.426038	0.252334
C	0.157584	-2.764293	1.870925
C	-1.981521	0.407937	2.513443
C	-3.871230	-0.348441	1.352214
C	-3.259503	-0.121571	2.580922
C	-0.016446	1.182700	3.569738
C	-5.730526	-1.095557	0.114490
H	3.771254	0.561649	-2.846356
H	0.624307	-3.174889	-2.117209
H	3.165303	-0.942222	-4.723579
H	1.581401	-2.802570	-4.327036
H	0.863910	-3.677503	0.061384
H	-0.584316	-2.686689	-0.151519
H	0.180097	1.218986	0.690256
H	-2.089276	0.507940	-1.759499
H	1.102143	-2.858227	2.405225
H	-0.342686	-1.860487	2.213207
H	-0.469636	-3.613241	2.141429
H	-3.744782	-0.343119	3.518805
H	0.305128	1.297070	4.600887
H	0.674991	0.515746	3.052395
H	-0.001769	2.156808	3.080143
H	-6.704976	-1.507954	0.361606
H	-5.858534	-0.176015	-0.456926
H	-5.177632	-1.809744	-0.496296

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	1.653367
S1	O2	1.622089
S1	O4	1.434368
S1	O5	1.430833
O2	C13	1.381576
O3	C19	1.413596
O3	C14	1.344212
O6	C26	1.423048
O6	C23	1.318907
O7	C27	1.418999
O7	C24	1.320601
O8	C20	1.197863
N9	C20	1.379213
N9	H34	1.028417
N10	C20	1.395214
N10	C21	1.372627
N10	H35	1.008909
N11	C23	1.329082
N11	C21	1.323891
N12	C24	1.324338
N12	C21	1.322670
C13	C14	1.399443
C13	C15	1.378919
C14	C16	1.390638
C15	C17	1.386748
C15	H28	1.080907
C16	C18	1.388625
C16	H29	1.081011
C17	C18	1.382550
C17	H30	1.080692
C18	H31	1.081767
C19	C22	1.510152
C19	H33	1.097228
C19	H32	1.096211
C22	H38	1.089628
C22	H36	1.089262
C22	H37	1.088252
C23	C25	1.384980
C24	C25	1.391188
C25	H39	1.078983
C26	H41	1.091126
C26	H42	1.090323
C26	H40	1.086167
C27	H45	1.090328
C27	H44	1.090165
C27	H43	1.086596

Total SCF energy

	Value	Units
Total Energy	-1726.36638289	Eh
Nuclear Repulsion	2970.23701580	Eh
Electronic Energy	-4696.60339869	Eh
One Electron Energy	-8271.87202726	Eh
Two Electron Energy	3575.26862856	Eh
Potential Energy	-3446.52779147	Eh
Kinetic Energy	1720.16140858	Eh
Virial Ratio	2.00360720
Dispersion correction	-0.027836332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.17358	9.07042	-2.10316
y	-18.37227	16.34192	-2.03035
z	5.43837	-4.85496	0.58341
μ [Debye]			7.57692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36638289	Eh
Final Single Point Energy	-1726.39421922
Nuclear Repulsion	2970.2370158	Eh
Dispersion correction	-0.027836332	Eh

Report data

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