ethoxisulfuron_CONF1227_gas

Title:	ethoxisulfuron_CONF1227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427832
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_CONF1227_gas
S	1.152460	0.240482	-0.735062
O	1.879340	-1.010153	-0.013979
O	4.024995	-0.284770	-1.383772
O	1.694651	1.457195	-0.194612
O	1.066502	-0.006999	-2.143842
O	-2.000298	3.528588	2.244684
O	-6.052356	1.271220	2.436644
O	-0.989609	-1.908244	-0.763678
N	-0.337902	0.146180	-0.011074
N	-2.474463	-0.661886	0.390334
N	-2.204571	1.452728	1.317556
N	-4.261387	0.299723	1.412644
C	2.536030	-1.954258	-0.783376
C	3.687042	-1.576781	-1.478871
C	2.070274	-3.249341	-0.808401
C	4.372694	-2.543026	-2.203159
C	2.770911	-4.212359	-1.523420
C	3.912182	-3.853701	-2.217911
C	4.918783	0.268712	-2.330524
C	-1.226488	-0.881907	-0.183210
C	-2.991038	0.417340	1.067425
C	4.894365	1.769792	-2.165802
C	-2.745168	2.473999	1.974577
C	-4.785867	1.325000	2.067015
C	-4.066785	2.471187	2.388280
C	-0.644309	3.541662	1.819028
C	-6.806205	0.114120	2.110698
H	1.160341	-3.495801	-0.280398
H	5.266194	-2.285883	-2.755355
H	2.412071	-5.231705	-1.546732
H	4.457851	-4.596473	-2.784312
H	4.612742	-0.012922	-3.344327
H	5.931728	-0.118667	-2.169424
H	-0.648122	0.958190	0.534559
H	-3.124652	-1.420472	0.249671
H	5.576642	2.229352	-2.880333
H	3.894966	2.164183	-2.341098
H	5.204901	2.062076	-1.163771
H	-4.507229	3.299832	2.920739
H	-0.240927	4.492412	2.155635
H	-0.067291	2.731295	2.266133
H	-0.555405	3.481694	0.733631
H	-7.803573	0.295155	2.502277
H	-6.861363	-0.042692	1.033171
H	-6.391448	-0.782401	2.572115

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	1.659587
S1	O2	1.616293
S1	O4	1.437514
S1	O5	1.432933
O2	C13	1.383672
O3	C19	1.414757
O3	C14	1.338861
O6	C26	1.421288
O6	C23	1.319071
O7	C27	1.418947
O7	C24	1.320421
O8	C20	1.202673
N9	C20	1.369737
N9	H34	1.026310
N10	C20	1.390972
N10	C21	1.374784
N10	H35	1.008952
N11	C23	1.329254
N11	C21	1.324056
N12	C24	1.324565
N12	C21	1.321664
C13	C14	1.396793
C13	C15	1.376515
C14	C16	1.388647
C15	C17	1.389082
C15	H28	1.080513
C16	C18	1.389301
C16	H29	1.081381
C17	C18	1.383276
C17	H30	1.080914
C18	H31	1.081792
C19	C22	1.510288
C19	H33	1.096391
C19	H32	1.095799
C22	H36	1.089611
C22	H38	1.089004
C22	H37	1.088610
C23	C25	1.384857
C24	C25	1.390696
C25	H39	1.078961
C26	H42	1.090682
C26	H41	1.090664
C26	H40	1.086254
C27	H44	1.090274
C27	H45	1.090266
C27	H43	1.086670

Total SCF energy

	Value	Units
Total Energy	-1726.36945386	Eh
Nuclear Repulsion	2794.60937881	Eh
Electronic Energy	-4520.97883268	Eh
One Electron Energy	-7921.56000298	Eh
Two Electron Energy	3400.58117031	Eh
Potential Energy	-3446.52571231	Eh
Kinetic Energy	1720.15625844	Eh
Virial Ratio	2.00361199
Dispersion correction	-0.022515542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.55880	-9.39051	-0.83170
y	3.25190	-2.93265	0.31925
z	-3.62108	4.26157	0.64049
μ [Debye]			2.78890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36945386	Eh
Final Single Point Energy	-1726.3919694
Nuclear Repulsion	2794.60937881	Eh
Dispersion correction	-0.022515542	Eh

Report data

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