ethoxisulfuron_CONF1290_water

Title:	ethoxisulfuron_CONF1290_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427657
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_CONF1290_water
S	2.675713	0.309901	-1.373167
O	2.833848	0.601720	0.209763
O	0.822019	-0.489646	1.586844
O	2.461406	1.553618	-2.066291
O	3.788413	-0.540124	-1.679597
O	-2.301383	2.004384	-0.950756
O	-4.559560	-1.738741	0.603846
O	1.936833	-2.579968	-0.864143
N	1.244862	-0.490641	-1.493904
N	-0.275990	-2.137807	-0.913327
N	-1.291562	-0.048785	-0.998150
N	-2.424487	-1.951719	-0.184082
C	1.882959	1.439294	0.796336
C	0.833019	0.849227	1.507744
C	2.018026	2.810742	0.699548
C	-0.117112	1.688515	2.084994
C	1.073750	3.634638	1.294671
C	0.005542	3.066460	1.970482
C	-0.054543	-1.102987	2.533970
C	1.046106	-1.786492	-1.053768
C	-1.375916	-1.331422	-0.689339
C	0.306911	-2.561481	2.648059
C	-2.343701	0.709070	-0.697914
C	-3.475170	-1.188548	0.087704
C	-3.491932	0.183858	-0.131510
C	-1.127532	2.559395	-1.539247
C	-4.564652	-3.138663	0.877578
H	2.862161	3.233324	0.171690
H	-0.956802	1.280640	2.630115
H	1.172584	4.708268	1.221066
H	-0.745675	3.697201	2.425988
H	-1.095962	-0.984337	2.218285
H	0.052016	-0.612083	3.505612
H	0.391317	0.094434	-1.547612
H	-0.409865	-3.106936	-0.654430
H	0.186406	-3.096900	1.707302
H	1.333091	-2.691590	2.990560
H	-0.351878	-3.029661	3.378720
H	-4.345989	0.797640	0.113580
H	-1.324569	3.622312	-1.643478
H	-0.255008	2.427874	-0.900498
H	-0.934154	2.136038	-2.524922
H	-3.799447	-3.408778	1.604668
H	-5.544816	-3.350518	1.295032
H	-4.426118	-3.727386	-0.028320

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	1.644013
S1	O2	1.617354
S1	O4	1.439854
S1	O5	1.433368
O2	C13	1.396348
O3	C19	1.428844
O3	C14	1.341253
O6	C26	1.425582
O6	C23	1.320439
O7	C27	1.426442
O7	C24	1.320991
O8	C20	1.207873
N9	C20	1.382915
N9	H34	1.036213
N10	C21	1.382123
N10	C20	1.375167
N10	H35	1.012008
N11	C23	1.330970
N11	C21	1.321982
N12	C24	1.326737
N12	C21	1.318922
C13	C14	1.398805
C13	C15	1.381478
C14	C16	1.392972
C15	C17	1.387311
C15	H28	1.081561
C16	C18	1.388124
C16	H29	1.081017
C17	C18	1.385863
C17	H30	1.080679
C18	H31	1.081502
C19	C22	1.506941
C19	H32	1.094664
C19	H33	1.093814
C22	H37	1.089624
C22	H38	1.089523
C22	H36	1.089137
C23	C25	1.383870
C24	C25	1.389904
C25	H39	1.079912
C26	H42	1.090037
C26	H41	1.089310
C26	H40	1.086039
C27	H43	1.089569
C27	H45	1.089237
C27	H44	1.086219

Solvation input


CPCM Dielectric	-0.04785144Eh
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	-1726.39080005	Eh
Nuclear Repulsion	3056.08632082	Eh
Electronic Energy	-4782.47712087	Eh
One Electron Energy	-8443.85283400	Eh
Two Electron Energy	3661.37571314	Eh
Potential Energy	-3446.48834956	Eh
Kinetic Energy	1720.09754951	Eh
Virial Ratio	2.00365866
Dispersion correction	-0.031741784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.91429	12.30508	-4.60921
y	-1.68650	2.38541	0.69891
z	15.11964	-12.94495	2.17469
μ [Debye]			13.07546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.39080005	Eh
Final Single Point Energy	-1726.42254183
CPCM Dielectric	-0.04785144	Eh
Nuclear Repulsion	3056.08632082	Eh
Dispersion correction	-0.031741784	Eh

Report data

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