ethoxisulfuron_CONF1321_water

Title:	ethoxisulfuron_CONF1321_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427639
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_CONF1321_water
S	2.160714	1.894544	-0.285769
O	2.809532	0.418316	-0.214217
O	0.870544	-1.360693	0.089438
O	2.500807	2.462688	0.990175
O	2.538772	2.524885	-1.519808
O	-1.269774	0.771153	3.609288
O	-4.910534	-1.055970	1.385782
O	0.120448	1.316206	-2.486269
N	0.539309	1.636558	-0.253502
N	-1.481643	0.783221	-0.995457
N	-1.363490	0.813358	1.325543
N	-3.197973	-0.133354	0.184438
C	2.555818	-0.473691	-1.256704
C	1.548336	-1.425152	-1.067898
C	3.317853	-0.427973	-2.405480
C	1.313713	-2.333602	-2.095959
C	3.077846	-1.344811	-3.418048
C	2.072905	-2.285209	-3.257339
C	-0.027572	-2.412845	0.440042
C	-0.231514	1.245427	-1.332395
C	-2.028811	0.475520	0.233915
C	0.686250	-3.674677	0.869738
C	-1.909764	0.478251	2.491358
C	-3.740376	-0.444473	1.354637
C	-3.131231	-0.165681	2.573013
C	0.020382	1.374231	3.527352
C	-5.559322	-1.382802	0.158148
H	4.103780	0.308765	-2.503230
H	0.541924	-3.085651	-2.008762
H	3.672678	-1.321319	-4.320011
H	1.872669	-3.002696	-4.041495
H	-0.732273	-2.607359	-0.372880
H	-0.602804	-2.016348	1.275991
H	0.117045	1.451310	0.676556
H	-2.047882	0.520090	-1.791477
H	-0.054895	-4.409304	1.184653
H	1.275074	-4.124140	0.070401
H	1.345443	-3.481116	1.715679
H	-3.579236	-0.435103	3.517901
H	-0.020636	2.350977	3.045880
H	0.350755	1.502195	4.553877
H	0.730391	0.728612	3.009236
H	-5.795044	-0.491966	-0.422420
H	-4.958273	-2.060984	-0.446313
H	-6.482812	-1.879940	0.440769

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	1.642118
S1	O2	1.614105
S1	O4	1.437527
S1	O5	1.436353
O2	C13	1.395287
O3	C19	1.427081
O3	C14	1.342752
O6	C26	1.426506
O6	C23	1.321040
O7	C27	1.426475
O7	C24	1.320670
O8	C20	1.208434
N9	C20	1.382448
N9	H34	1.038090
N10	C21	1.380373
N10	C20	1.374767
N10	H35	1.011688
N11	C23	1.330352
N11	C21	1.322285
N12	C24	1.326786
N12	C21	1.319134
C13	C14	1.398551
C13	C15	1.379302
C14	C16	1.391847
C15	C17	1.386899
C15	H28	1.081674
C16	C18	1.388351
C16	H29	1.081129
C17	C18	1.385670
C17	H30	1.080701
C18	H31	1.081565
C19	C22	1.512085
C19	H32	1.093289
C19	H33	1.089455
C22	H36	1.090020
C22	H37	1.089803
C22	H38	1.089779
C23	C25	1.383220
C24	C25	1.390404
C25	H39	1.079866
C26	H42	1.090587
C26	H40	1.089739
C26	H41	1.085944
C27	H44	1.089295
C27	H43	1.089134
C27	H45	1.086211

Solvation input


CPCM Dielectric	-0.04695474Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1726.38847261	Eh
Nuclear Repulsion	2981.09888862	Eh
Electronic Energy	-4707.48736123	Eh
One Electron Energy	-8294.44327050	Eh
Two Electron Energy	3586.95590927	Eh
Potential Energy	-3446.48486677	Eh
Kinetic Energy	1720.09639416	Eh
Virial Ratio	2.00365798
Dispersion correction	-0.028079102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.68051	6.53935	-3.14117
y	-21.05553	17.80285	-3.25268
z	3.84695	-2.81557	1.03138
μ [Debye]			11.78873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38847261	Eh
Final Single Point Energy	-1726.41655171
CPCM Dielectric	-0.04695474	Eh
Nuclear Repulsion	2981.09888862	Eh
Dispersion correction	-0.028079102	Eh

Report data

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