ethoxisulfuron_CONF1671_water

Title:	ethoxisulfuron_CONF1671_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427628
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_CONF1671_water
S	2.174368	1.749555	-0.001358
O	2.501313	0.921790	-1.349115
O	0.628208	-1.003944	-1.582361
O	2.788735	1.093223	1.123227
O	2.469716	3.110568	-0.345825
O	-1.072635	-1.551608	2.826898
O	-5.333632	-0.317966	1.453175
O	-0.110674	2.737531	-1.610932
N	0.558929	1.553877	0.220733
N	-1.682203	1.746332	-0.332347
N	-1.348339	0.123041	1.296283
N	-3.508304	0.735742	0.569882
C	2.868838	-0.418065	-1.232828
C	1.890645	-1.406482	-1.370888
C	4.199662	-0.727592	-1.038581
C	2.300397	-2.736866	-1.291182
C	4.594882	-2.055308	-0.974988
C	3.638323	-3.050247	-1.094673
C	-0.332351	-2.002907	-1.928505
C	-0.382470	2.048520	-0.653879
C	-2.192151	0.825220	0.559479
C	-1.608209	-1.331857	-2.363887
C	-1.877122	-0.795322	2.100370
C	-4.022343	-0.170457	1.390930
C	-3.243012	-0.993578	2.196271
C	0.337484	-1.406983	2.673071
C	-6.163909	0.497714	0.628209
H	4.927215	0.068963	-0.954891
H	1.585330	-3.541692	-1.382782
H	5.636522	-2.303336	-0.829299
H	3.928288	-4.090826	-1.040542
H	-0.516102	-2.656506	-1.070262
H	0.056793	-2.620804	-2.742529
H	0.232539	0.839861	0.893750
H	-2.367754	2.186966	-0.932047
H	-2.089938	-0.791793	-1.552047
H	-1.440845	-0.643665	-3.191895
H	-2.306594	-2.097590	-2.700300
H	-3.673648	-1.739624	2.847347
H	0.653170	-1.605318	1.647387
H	0.678861	-0.419604	2.984246
H	0.782496	-2.153160	3.324724
H	-7.183143	0.195382	0.850999
H	-6.045528	1.555668	0.859067
H	-5.964844	0.333857	-0.430230

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	1.642333
S1	O2	1.615097
S1	O4	1.439760
S1	O5	1.434658
O2	C13	1.394205
O3	C19	1.428431
O3	C14	1.341829
O6	C26	1.425838
O6	C23	1.321745
O7	C27	1.426626
O7	C24	1.321027
O8	C20	1.210190
N9	C20	1.376899
N9	H34	1.034070
N10	C21	1.379800
N10	C20	1.372591
N10	H35	1.011819
N11	C23	1.330247
N11	C21	1.322102
N12	C24	1.326481
N12	C21	1.319232
C13	C14	1.397459
C13	C15	1.380084
C14	C16	1.394335
C15	C17	1.386749
C15	H28	1.082052
C16	C18	1.388117
C16	H29	1.080489
C17	C18	1.385364
C17	H30	1.080628
C18	H31	1.081580
C19	C22	1.505882
C19	H32	1.094320
C19	H33	1.093556
C22	H38	1.089616
C22	H37	1.089595
C22	H36	1.087574
C23	C25	1.383531
C24	C25	1.390489
C25	H39	1.079783
C26	H40	1.091340
C26	H41	1.090085
C26	H42	1.086033
C27	H45	1.089389
C27	H44	1.089301
C27	H43	1.086222

Solvation input


CPCM Dielectric	-0.04839952Eh
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	-1726.38988452	Eh
Nuclear Repulsion	2945.72215302	Eh
Electronic Energy	-4672.11203753	Eh
One Electron Energy	-8223.59830718	Eh
Two Electron Energy	3551.48626965	Eh
Potential Energy	-3446.48814956	Eh
Kinetic Energy	1720.09826505	Eh
Virial Ratio	2.00365771
Dispersion correction	-0.026925092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.48341	9.68330	-2.80010
y	-18.64590	14.87146	-3.77444
z	-3.21135	3.82125	0.60990
μ [Debye]			12.04581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38988452	Eh
Final Single Point Energy	-1726.41680961
CPCM Dielectric	-0.04839952	Eh
Nuclear Repulsion	2945.72215302	Eh
Dispersion correction	-0.026925092	Eh

Report data

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