ethoxisulfuron_CONF1311_water

Title:	ethoxisulfuron_CONF1311_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427644
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_CONF1311_water
S	2.445183	1.463988	0.270200
O	2.576021	0.698801	-1.145169
O	0.366248	-0.664341	-1.729617
O	3.547926	1.095191	1.115337
O	2.211514	2.831056	-0.109566
O	-2.661017	2.976823	-0.113417
O	-4.986120	-0.870788	1.040069
O	1.740502	-1.020625	1.912828
N	1.034541	0.915957	0.905209
N	-0.470949	-0.672109	1.659153
N	-1.550544	1.178543	0.758654
N	-2.723710	-0.779844	1.351524
C	2.628167	-0.696355	-1.132327
C	1.455376	-1.392874	-1.441635
C	3.813639	-1.343236	-0.851839
C	1.503611	-2.784375	-1.422185
C	3.848905	-2.729882	-0.848571
C	2.690695	-3.438908	-1.122621
C	-0.787858	-1.347815	-2.220374
C	0.847038	-0.310019	1.516496
C	-1.628461	-0.056111	1.226657
C	-1.778315	-0.325747	-2.714347
C	-2.688907	1.747835	0.370329
C	-3.851245	-0.200539	0.959398
C	-3.904749	1.093481	0.453430
C	-1.405302	3.641310	-0.244504
C	-4.967113	-2.216104	1.515569
H	4.706918	-0.769630	-0.645889
H	0.621760	-3.371273	-1.636679
H	4.773509	-3.245782	-0.631526
H	2.702927	-4.520435	-1.114068
H	-1.225463	-1.962104	-1.427710
H	-0.503990	-2.016818	-3.037938
H	0.166715	1.410359	0.623900
H	-0.602354	-1.583313	2.078849
H	-2.659928	-0.842593	-3.092313
H	-2.108194	0.346795	-1.923976
H	-1.365883	0.271911	-3.526876
H	-4.829058	1.552321	0.135144
H	-0.754950	3.129338	-0.954752
H	-1.635001	4.628591	-0.634286
H	-0.901290	3.748341	0.715679
H	-4.610479	-2.275633	2.543000
H	-5.998686	-2.553575	1.474946
H	-4.355171	-2.856986	0.881930

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	1.641184
S1	O2	1.614280
S1	O5	1.437949
S1	O4	1.437466
O2	C13	1.396189
O3	C19	1.428265
O3	C14	1.341601
O6	C26	1.426726
O6	C23	1.321060
O7	C27	1.427003
O7	C24	1.320486
O8	C20	1.208436
N9	C20	1.382695
N9	H34	1.037637
N10	C21	1.380703
N10	C20	1.374245
N10	H35	1.011783
N11	C23	1.330699
N11	C21	1.322675
N12	C24	1.326911
N12	C21	1.318693
C13	C14	1.398660
C13	C15	1.379301
C14	C16	1.392473
C15	C17	1.387098
C15	H28	1.081382
C16	C18	1.388280
C16	H29	1.080795
C17	C18	1.385378
C17	H30	1.080812
C18	H31	1.081630
C19	C22	1.506532
C19	H32	1.094151
C19	H33	1.093872
C22	H38	1.089724
C22	H36	1.089601
C22	H37	1.088953
C23	C25	1.383241
C24	C25	1.390451
C25	H39	1.079902
C26	H40	1.090654
C26	H42	1.089695
C26	H41	1.086009
C27	H45	1.089358
C27	H43	1.089195
C27	H44	1.086131

Solvation input


CPCM Dielectric	-0.04683278Eh
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	-1726.38940154	Eh
Nuclear Repulsion	2985.57442149	Eh
Electronic Energy	-4711.96382303	Eh
One Electron Energy	-8303.47863375	Eh
Two Electron Energy	3591.51481072	Eh
Potential Energy	-3446.47832648	Eh
Kinetic Energy	1720.08892494	Eh
Virial Ratio	2.00366288
Dispersion correction	-0.028407752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.55100	13.55433	-3.99667
y	-10.25324	8.20019	-2.05305
z	-9.84679	8.82102	-1.02577
μ [Debye]			11.71453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38940154	Eh
Final Single Point Energy	-1726.41780929
CPCM Dielectric	-0.04683278	Eh
Nuclear Repulsion	2985.57442149	Eh
Dispersion correction	-0.028407752	Eh

Report data

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