ethoxisulfuron_CONF1307_water

Title:	ethoxisulfuron_CONF1307_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427647
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_CONF1307_water
S	2.211458	1.771381	-0.278003
O	2.890926	0.307017	-0.331138
O	1.071997	-1.612672	-0.016969
O	2.583598	2.261722	1.020464
O	2.535161	2.490243	-1.478406
O	-1.264455	0.886199	3.676815
O	-4.930623	-0.974512	1.525998
O	0.127032	1.209091	-2.439157
N	0.598878	1.475030	-0.210134
N	-1.443905	0.651814	-0.923971
N	-1.331861	0.788982	1.393388
N	-3.180964	-0.174782	0.290726
C	2.593218	-0.516795	-1.417031
C	1.637409	-1.520996	-1.231319
C	3.255614	-0.348862	-2.615131
C	1.339720	-2.342570	-2.314832
C	2.956121	-1.181684	-3.683120
C	1.993261	-2.165195	-3.527020
C	0.207033	-2.718879	0.238753
C	-0.201018	1.119277	-1.279810
C	-1.999051	0.410528	0.316064
C	-0.114325	-2.750223	1.710557
C	-1.902595	0.546666	2.571061
C	-3.745120	-0.395947	1.471014
C	-3.144508	-0.052055	2.677089
C	0.040943	1.452095	3.574374
C	-5.581380	-1.348938	0.313465
H	4.008902	0.421273	-2.711518
H	0.597891	-3.123908	-2.229182
H	3.472261	-1.058950	-4.624737
H	1.744447	-2.816195	-4.354192
H	0.698561	-3.651261	-0.053859
H	-0.707629	-2.625880	-0.355247
H	0.186406	1.310729	0.727580
H	-2.021995	0.384693	-1.710226
H	-0.768910	-3.597860	1.910476
H	0.784380	-2.870731	2.314995
H	-0.633179	-1.850963	2.038811
H	-3.612234	-0.245585	3.630977
H	0.029409	2.397674	3.032686
H	0.363089	1.635303	4.595156
H	0.741686	0.759622	3.106282
H	-5.776386	-0.486149	-0.322217
H	-5.002934	-2.085645	-0.242757
H	-6.526666	-1.790977	0.615074

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	1.640989
S1	O2	1.615197
S1	O4	1.436990
S1	O5	1.436145
O2	C13	1.395156
O3	C19	1.427323
O3	C14	1.342662
O6	C26	1.426463
O6	C23	1.321059
O7	C27	1.426154
O7	C24	1.320295
O8	C20	1.208209
N9	C20	1.382245
N9	H34	1.037514
N10	C21	1.379889
N10	C20	1.374740
N10	H35	1.011800
N11	C23	1.330928
N11	C21	1.322496
N12	C24	1.326750
N12	C21	1.319147
C13	C14	1.398742
C13	C15	1.379280
C14	C16	1.391978
C15	C17	1.387043
C15	H28	1.081592
C16	C18	1.388516
C16	H29	1.080803
C17	C18	1.385193
C17	H30	1.080790
C18	H31	1.081630
C19	C22	1.506805
C19	H33	1.094574
C19	H32	1.093873
C22	H37	1.089742
C22	H36	1.089467
C22	H38	1.088866
C23	C25	1.382771
C24	C25	1.390544
C25	H39	1.079872
C26	H42	1.090720
C26	H40	1.089807
C26	H41	1.085974
C27	H44	1.089367
C27	H43	1.089277
C27	H45	1.086247

Solvation input


CPCM Dielectric	-0.04644821Eh
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	-1726.38985300	Eh
Nuclear Repulsion	2977.98100920	Eh
Electronic Energy	-4704.37086220	Eh
One Electron Energy	-8288.33566831	Eh
Two Electron Energy	3583.96480611	Eh
Potential Energy	-3446.48847615	Eh
Kinetic Energy	1720.09862315	Eh
Virial Ratio	2.00365748
Dispersion correction	-0.028160275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.68419	8.47891	-3.20528
y	-18.36520	15.29202	-3.07318
z	5.19834	-4.26116	0.93718
μ [Debye]			11.53556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.389853	Eh
Final Single Point Energy	-1726.41801328
CPCM Dielectric	-0.04644821	Eh
Nuclear Repulsion	2977.9810092	Eh
Dispersion correction	-0.028160275	Eh

Report data

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