ethametsulfuron_CONF465_water

Title:	ethametsulfuron_CONF465_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428388
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
ethametsulfuron_CONF465_water
S	1.501335	-2.116177	0.318431
O	1.695829	-3.362414	-0.390500
O	1.101221	-2.138301	1.713776
O	2.572504	0.215238	3.280293
O	1.171476	0.932641	1.688587
O	-4.478680	2.261701	-2.369630
O	1.211345	-1.314679	-2.511293
N	0.308687	-1.234621	-0.427506
N	-0.715839	-0.177436	-2.222254
N	-1.896383	0.151812	-0.253034
N	-2.624150	1.054801	-2.303564
N	-3.877321	1.437571	-0.336108
N	-3.134701	0.534249	1.628313
C	2.977440	-1.147877	0.173771
C	3.215760	-0.101086	1.064032
C	3.922473	-1.518241	-0.770121
C	4.427049	0.571384	0.993540
C	5.119124	-0.821540	-0.841726
C	5.370387	0.217520	0.038940
C	2.190312	0.390396	2.033599
C	0.332635	-0.941787	-1.762298
C	-1.788259	0.360605	-1.553381
C	-2.966000	0.711692	0.325722
C	-3.647940	1.566612	-1.622491
C	-5.617237	2.890737	-1.760249
C	1.686694	0.673963	4.307891
C	-6.372373	3.611800	-2.846620
C	-2.215845	-0.202938	2.463207
H	3.740552	-2.344578	-1.441126
H	-0.437630	-0.804148	0.144120
H	4.633203	1.384844	1.676136
H	5.856032	-1.101454	-1.581117
H	6.306478	0.756296	-0.009525
H	-6.244623	2.135985	-1.284102
H	-5.282749	3.587303	-0.990040
H	-3.931120	0.980243	2.052806
H	1.544533	1.752430	4.256041
H	0.720491	0.173756	4.245446
H	2.164693	0.415566	5.247304
H	-6.736520	2.925118	-3.610761
H	-7.236796	4.106891	-2.405200
H	-5.760104	4.376047	-3.325362
H	-1.228427	0.256528	2.478505
H	-2.117253	-1.238901	2.139999
H	-2.606991	-0.202519	3.475827
H	-0.681659	0.023423	-3.213265

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	C14	1.771276
S1	N8	1.660112
S1	O3	1.451747
S1	O2	1.446899
O4	C26	1.432147
O4	C20	1.315674
O5	C20	1.204612
O6	C25	1.436434
O6	C24	1.315863
O7	C21	1.213331
N8	C21	1.366746
N8	H30	1.033950
N9	C21	1.376623
N9	C22	1.373668
N9	H46	1.011739
N10	C23	1.338845
N10	C22	1.321434
N11	C24	1.331900
N11	C22	1.320377
N12	C23	1.339935
N12	C24	1.313030
N13	C28	1.443880
N13	C23	1.325402
N13	H36	1.006672
C14	C15	1.394680
C14	C16	1.386070
C15	C20	1.494376
C15	C17	1.387230
C16	C18	1.386540
C16	H29	1.079896
C17	C19	1.387936
C17	H31	1.081737
C18	C19	1.385046
C18	H32	1.080779
C19	H33	1.081154
C25	C27	1.506773
C25	H35	1.091013
C25	H34	1.090862
C26	H38	1.089796
C26	H37	1.089031
C26	H39	1.085241
C27	H42	1.090019
C27	H40	1.089976
C27	H41	1.089584
C28	H44	1.089680
C28	H43	1.089191
C28	H45	1.085539

Solvation input


CPCM Dielectric	-0.05553576Eh
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	-1760.73357443	Eh
Nuclear Repulsion	2979.07520185	Eh
Electronic Energy	-4739.80877628	Eh
One Electron Energy	-8336.73504125	Eh
Two Electron Energy	3596.92626498	Eh
Potential Energy	-3515.11188167	Eh
Kinetic Energy	1754.37830724	Eh
Virial Ratio	2.00362252
Dispersion correction	-0.024763771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.10377	15.35966	-0.74411
y	16.35085	-13.42694	2.92392
z	7.82314	-5.31251	2.51063
μ [Debye]			9.97676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73357443	Eh
Final Single Point Energy	-1760.7583382
CPCM Dielectric	-0.05553576	Eh
Nuclear Repulsion	2979.07520185	Eh
Dispersion correction	-0.024763771	Eh

Report data

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