ethoxisulfuron_CONF1280_gas

Title:	ethoxisulfuron_CONF1280_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427818
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_CONF1280_gas
S	2.685817	0.557422	-1.295643
O	2.815277	0.581806	0.329475
O	0.812942	-0.735079	1.506409
O	2.410356	1.895396	-1.748173
O	3.811190	-0.200892	-1.728778
O	-2.395117	2.089800	-0.739305
O	-4.580374	-1.892228	0.215482
O	1.940225	-2.428030	-1.280496
N	1.262479	-0.248193	-1.540448
N	-0.266259	-1.966096	-1.234406
N	-1.319957	0.094965	-1.021734
N	-2.420636	-1.930784	-0.514624
C	1.869603	1.296148	1.033309
C	0.825060	0.597807	1.652358
C	1.981391	2.668042	1.158944
C	-0.120092	1.322832	2.373167
C	1.042800	3.377946	1.893939
C	-0.008569	2.701621	2.487886
C	-0.008048	-1.506004	2.367423
C	1.076077	-1.601371	-1.332139
C	-1.376035	-1.222740	-0.911635
C	0.387298	-2.957052	2.234921
C	-2.406201	0.775050	-0.667970
C	-3.503336	-1.241269	-0.186978
C	-3.562033	0.146565	-0.229925
C	-1.203503	2.748572	-1.150293
C	-4.531575	-3.309055	0.275961
H	2.811227	3.174622	0.686136
H	-0.952508	0.820902	2.846682
H	1.134617	4.450299	1.994041
H	-0.754445	3.244030	3.053150
H	-1.065215	-1.371776	2.109241
H	0.122737	-1.173539	3.403355
H	0.413946	0.331935	-1.514625
H	-0.398628	-2.962287	-1.144676
H	-0.220824	-3.560710	2.908489
H	0.234936	-3.328289	1.223560
H	1.434095	-3.106026	2.494717
H	-4.446938	0.697287	0.049176
H	-1.434352	3.809760	-1.128212
H	-0.375754	2.551982	-0.468994
H	-0.912591	2.467224	-2.163191
H	-3.764261	-3.658791	0.967459
H	-5.509815	-3.620870	0.631807
H	-4.342945	-3.750150	-0.703019

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	1.653734
S1	O2	1.630449
S1	O4	1.439040
S1	O5	1.424468
O2	C13	1.378393
O3	C19	1.417637
O3	C14	1.340908
O6	C26	1.422264
O6	C23	1.316730
O7	C27	1.418957
O7	C24	1.321262
O8	C20	1.196990
N9	C20	1.381749
N9	H34	1.028214
N10	C20	1.394433
N10	C21	1.374177
N10	H35	1.008945
N11	C23	1.329508
N11	C21	1.323485
N12	C24	1.324772
N12	C21	1.322927
C13	C14	1.400704
C13	C15	1.382163
C14	C16	1.392314
C15	C17	1.387492
C15	H28	1.081110
C16	C18	1.388041
C16	H29	1.081234
C17	C18	1.384039
C17	H30	1.080922
C18	H31	1.081694
C19	C22	1.509767
C19	H32	1.096484
C19	H33	1.095807
C22	H36	1.089912
C22	H38	1.088793
C22	H37	1.088063
C23	C25	1.386659
C24	C25	1.389738
C25	H39	1.079004
C26	H42	1.090756
C26	H41	1.089947
C26	H40	1.086231
C27	H43	1.090530
C27	H45	1.090205
C27	H44	1.086650

Total SCF energy

	Value	Units
Total Energy	-1726.36702351	Eh
Nuclear Repulsion	3043.20181935	Eh
Electronic Energy	-4769.56884287	Eh
One Electron Energy	-8417.35074742	Eh
Two Electron Energy	3647.78190456	Eh
Potential Energy	-3446.52554752	Eh
Kinetic Energy	1720.15852401	Eh
Virial Ratio	2.00360926
Dispersion correction	-0.031128612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.59167	13.67579	-2.91588
y	-4.32827	4.40725	0.07898
z	14.67349	-13.16682	1.50667
μ [Debye]			8.34493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.36702351	Eh
Final Single Point Energy	-1726.39815212
Nuclear Repulsion	3043.20181935	Eh
Dispersion correction	-0.031128612	Eh

Report data

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