ethoxisulfuron_CONF1319_gas

Title:	ethoxisulfuron_CONF1319_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427797
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_CONF1319_gas
S	2.178299	1.809737	-0.258878
O	2.893008	0.359001	-0.386252
O	1.215743	-1.627461	0.088588
O	2.489474	2.222595	1.079130
O	2.494047	2.594702	-1.412874
O	-1.336348	0.564700	3.612050
O	-5.117906	-0.835354	1.308273
O	0.052518	1.354550	-2.482568
N	0.569243	1.431196	-0.241876
N	-1.504598	0.712546	-0.986996
N	-1.392971	0.648094	1.333142
N	-3.308337	-0.065115	0.155388
C	2.533061	-0.454612	-1.442879
C	1.652795	-1.509631	-1.176910
C	3.046279	-0.244630	-2.705346
C	1.293710	-2.346782	-2.227647
C	2.685288	-1.090223	-3.743555
C	1.808381	-2.130846	-3.499320
C	0.431895	-2.752576	0.431773
C	-0.239808	1.189454	-1.332795
C	-2.081112	0.423245	0.224707
C	0.253252	-2.769008	1.931223
C	-1.990578	0.361061	2.484932
C	-3.891950	-0.344595	1.310941
C	-3.275990	-0.151005	2.543263
C	-0.019295	1.101120	3.555564
C	-5.767275	-1.030724	0.061669
H	3.721987	0.582305	-2.872668
H	0.609490	-3.169146	-2.072091
H	3.081612	-0.925991	-4.735439
H	1.513858	-2.791729	-4.303510
H	0.925791	-3.675176	0.105207
H	-0.542165	-2.706427	-0.071106
H	0.172672	1.198504	0.678181
H	-2.094841	0.534340	-1.785580
H	-0.258233	-1.875633	2.284366
H	-0.347525	-3.630840	2.220325
H	1.213426	-2.840307	2.440685
H	-3.764442	-0.381978	3.477215
H	0.667306	0.443405	3.020367
H	0.000103	2.086976	3.090250
H	0.305037	1.187981	4.588535
H	-6.750148	-1.426435	0.302597
H	-5.876008	-0.096019	-0.488815
H	-5.232058	-1.743447	-0.566327

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	1.653071
S1	O2	1.622242
S1	O4	1.434415
S1	O5	1.430935
O2	C13	1.381300
O3	C19	1.413534
O3	C14	1.344018
O6	C26	1.423224
O6	C23	1.319045
O7	C27	1.419109
O7	C24	1.320538
O8	C20	1.197785
N9	C20	1.379531
N9	H34	1.028552
N10	C20	1.395246
N10	C21	1.372694
N10	H35	1.008901
N11	C23	1.328963
N11	C21	1.323905
N12	C24	1.324393
N12	C21	1.322642
C13	C14	1.399526
C13	C15	1.378879
C14	C16	1.390616
C15	C17	1.386802
C15	H28	1.080925
C16	C18	1.388764
C16	H29	1.081035
C17	C18	1.382575
C17	H30	1.080684
C18	H31	1.081772
C19	C22	1.510144
C19	H33	1.097183
C19	H32	1.096252
C22	H37	1.089618
C22	H38	1.089298
C22	H36	1.088322
C23	C25	1.384882
C24	C25	1.391223
C25	H39	1.078981
C26	H40	1.091076
C26	H41	1.090324
C26	H42	1.086170
C27	H45	1.090326
C27	H44	1.090197
C27	H43	1.086588

Total SCF energy

	Value	Units
Total Energy	-1726.36633020	Eh
Nuclear Repulsion	2970.74734548	Eh
Electronic Energy	-4697.11367568	Eh
One Electron Energy	-8272.89272898	Eh
Two Electron Energy	3575.77905329	Eh
Potential Energy	-3446.52720058	Eh
Kinetic Energy	1720.16087037	Eh
Virial Ratio	2.00360749
Dispersion correction	-0.027836834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.00524	8.90032	-2.10491
y	-18.42839	16.37879	-2.04960
z	5.59323	-5.01699	0.57624
μ [Debye]			7.60994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.3663302	Eh
Final Single Point Energy	-1726.39416704
Nuclear Repulsion	2970.74734548	Eh
Dispersion correction	-0.027836834	Eh

Report data

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