ethoxisulfuron_CONF1276_gas

Title:	ethoxisulfuron_CONF1276_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427822
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_CONF1276_gas
S	1.333573	1.243985	-1.917922
O	1.715295	-0.259237	-2.369029
O	0.989457	-2.034745	-0.553069
O	2.528778	1.963256	-1.598527
O	0.403072	1.668686	-2.924495
O	-4.202223	0.740971	3.749684
O	-3.981459	1.141394	-0.870742
O	2.004171	0.645651	1.027274
N	0.402604	1.041699	-0.564042
N	-0.158817	0.692076	1.658014
N	-2.175268	0.718926	2.705547
N	-2.070093	0.924547	0.357002
C	2.705021	-0.961027	-1.704669
C	2.309926	-1.924876	-0.773484
C	4.032634	-0.754579	-2.009077
C	3.293569	-2.684899	-0.153512
C	5.008125	-1.517566	-1.382520
C	4.632216	-2.475448	-0.459283
C	0.528300	-2.999840	0.368735
C	0.856379	0.782200	0.706519
C	-1.525492	0.788700	1.556301
C	-0.981843	-2.957751	0.370987
C	-3.495755	0.799469	2.635501
C	-3.395990	1.004090	0.302506
C	-4.187390	0.945607	1.437967
C	-3.513857	0.607991	4.983321
C	-3.174573	1.190668	-2.040865
H	4.300498	0.000018	-2.735621
H	3.033318	-3.436736	0.578289
H	6.051192	-1.356487	-1.615257
H	5.383844	-3.074491	0.037040
H	0.921343	-2.787845	1.370227
H	0.876645	-3.999694	0.083594
H	-0.614466	1.033949	-0.704689
H	0.183733	0.563738	2.598235
H	-1.371096	-3.686405	1.081443
H	-1.352375	-1.975443	0.660907
H	-1.383960	-3.197485	-0.612636
H	-5.263573	1.010889	1.395915
H	-2.840408	1.446315	5.163655
H	-4.285301	0.591545	5.748431
H	-2.937643	-0.316641	5.027873
H	-2.593229	0.276987	-2.171937
H	-3.868112	1.293617	-2.870442
H	-2.495957	2.044324	-2.035832

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	1.655480
S1	O2	1.615205
S1	O5	1.435058
S1	O4	1.431041
O2	C13	1.383272
O3	C19	1.412019
O3	C14	1.343239
O6	C26	1.418940
O6	C23	1.320577
O7	C27	1.422210
O7	C24	1.318384
O8	C20	1.199565
N9	C20	1.373891
N9	H34	1.026778
N10	C20	1.394306
N10	C21	1.373857
N10	H35	1.008874
N11	C23	1.324794
N11	C21	1.322060
N12	C24	1.329398
N12	C21	1.324146
C13	C14	1.397215
C13	C15	1.377622
C14	C16	1.389084
C15	C17	1.387914
C15	H28	1.081219
C16	C18	1.389007
C16	H29	1.080982
C17	C18	1.382466
C17	H30	1.080788
C18	H31	1.081727
C19	C22	1.510731
C19	H32	1.096545
C19	H33	1.096521
C22	H36	1.089588
C22	H38	1.089351
C22	H37	1.089163
C23	C25	1.390612
C24	C25	1.385282
C25	H39	1.078981
C26	H42	1.090391
C26	H40	1.090340
C26	H41	1.086641
C27	H43	1.090850
C27	H45	1.090538
C27	H44	1.086183

Total SCF energy

	Value	Units
Total Energy	-1726.36807208	Eh
Nuclear Repulsion	2914.58504891	Eh
Electronic Energy	-4640.95312100	Eh
One Electron Energy	-8160.85502357	Eh
Two Electron Energy	3519.90190257	Eh
Potential Energy	-3446.52589076	Eh
Kinetic Energy	1720.15781868	Eh
Virial Ratio	2.00361028
Dispersion correction	-0.025874446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.10483	6.56883	-1.53600
y	-15.05118	13.66286	-1.38832
z	10.46021	-8.81915	1.64107
μ [Debye]			6.71526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36807208	Eh
Final Single Point Energy	-1726.39394653
Nuclear Repulsion	2914.58504891	Eh
Dispersion correction	-0.025874446	Eh

Report data

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