ethoxisulfuron_CONF1286_gas

Title:	ethoxisulfuron_CONF1286_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427811
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_CONF1286_gas
S	2.695323	1.251065	0.592269
O	2.819393	0.194531	-0.643736
O	0.775370	-1.529794	-0.688637
O	3.821444	0.965539	1.416685
O	2.422121	2.554980	0.048228
O	-2.389843	2.028371	-0.830920
O	-4.603456	-1.516860	1.188469
O	1.952901	-1.000953	2.549527
N	1.273089	0.810769	1.310769
N	-0.254884	-0.671317	2.231869
N	-1.310902	0.727163	0.704455
N	-2.425738	-1.092493	1.713951
C	1.888108	0.286030	-1.655956
C	0.823295	-0.624247	-1.676582
C	2.036000	1.231410	-2.653343
C	-0.102860	-0.534318	-2.712594
C	1.116218	1.300097	-3.689647
C	0.046396	0.422328	-3.707237
C	-0.075602	-2.653756	-0.838384
C	1.087751	-0.341617	2.050160
C	-1.371154	-0.319656	1.512270
C	0.278830	-3.669384	0.221023
C	-2.404442	1.009378	0.003000
C	-3.515439	-0.785136	1.026118
C	-3.571014	0.269251	0.122302
C	-1.190512	2.777551	-0.985067
C	-4.559637	-2.601082	2.102800
H	2.880248	1.905821	-2.618901
H	-0.949474	-1.205455	-2.753439
H	1.237231	2.037051	-4.471092
H	-0.685215	0.471579	-4.502483
H	0.054016	-3.089424	-1.835666
H	-1.126123	-2.353180	-0.744544
H	0.424213	1.224361	0.903473
H	-0.387611	-1.471630	2.831753
H	1.321476	-3.972845	0.143092
H	0.112654	-3.283117	1.224368
H	-0.344482	-4.554569	0.096167
H	-4.461918	0.503387	-0.439627
H	-0.882313	3.247065	-0.050112
H	-0.374765	2.163984	-1.367146
H	-1.421206	3.550590	-1.712459
H	-4.342020	-2.266999	3.117478
H	-5.548971	-3.049548	2.072912
H	-3.814635	-3.343696	1.815190

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	1.653134
S1	O2	1.630756
S1	O5	1.439032
S1	O4	1.424547
O2	C13	1.378497
O3	C19	1.417698
O3	C14	1.341025
O6	C26	1.422472
O6	C23	1.316808
O7	C27	1.418964
O7	C24	1.321196
O8	C20	1.196903
N9	C20	1.381681
N9	H34	1.028367
N10	C20	1.394413
N10	C21	1.373880
N10	H35	1.008949
N11	C23	1.329479
N11	C21	1.323641
N12	C24	1.324776
N12	C21	1.322913
C13	C14	1.401020
C13	C15	1.382171
C14	C16	1.392541
C15	C17	1.387315
C15	H28	1.081097
C16	C18	1.388079
C16	H29	1.081133
C17	C18	1.383946
C17	H30	1.080926
C18	H31	1.081710
C19	C22	1.509790
C19	H33	1.096698
C19	H32	1.095983
C22	H38	1.089798
C22	H36	1.088702
C22	H37	1.087896
C23	C25	1.386691
C24	C25	1.389858
C25	H39	1.079024
C26	H40	1.090675
C26	H41	1.089905
C26	H42	1.086236
C27	H45	1.090515
C27	H43	1.090202
C27	H44	1.086645

Total SCF energy

	Value	Units
Total Energy	-1726.36707469	Eh
Nuclear Repulsion	3040.28719317	Eh
Electronic Energy	-4766.65426786	Eh
One Electron Energy	-8411.52041515	Eh
Two Electron Energy	3644.86614729	Eh
Potential Energy	-3446.52494522	Eh
Kinetic Energy	1720.15787052	Eh
Virial Ratio	2.00360967
Dispersion correction	-0.031038604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.87366	13.94692	-2.92674
y	-12.64977	11.74379	-0.90598
z	-8.23215	7.05886	-1.17329
μ [Debye]			8.33897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36707469	Eh
Final Single Point Energy	-1726.3981133
Nuclear Repulsion	3040.28719317	Eh
Dispersion correction	-0.031038604	Eh

Report data

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