ethametsulfuron_CONF436_water

Title:	ethametsulfuron_CONF436_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428395
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_CONF436_water
S	1.482259	-2.095298	0.481687
O	1.664137	-3.418880	-0.074604
O	1.123281	-1.948235	1.880853
O	2.613636	0.587680	3.090873
O	1.164581	1.107140	1.465446
O	-4.607565	1.890564	-2.544931
O	1.104073	-1.648905	-2.415243
N	0.263438	-1.314969	-0.330250
N	-0.818202	-0.485015	-2.208215
N	-1.938473	0.082713	-0.258192
N	-2.736907	0.721281	-2.380914
N	-3.930115	1.340995	-0.438303
N	-3.117722	0.698429	1.599494
C	2.944923	-1.146384	0.173339
C	3.195912	0.010896	0.910270
C	3.865234	-1.627990	-0.744181
C	4.393424	0.681689	0.710601
C	5.048642	-0.934340	-0.946411
C	5.311215	0.215458	-0.220479
C	2.195823	0.612440	1.843843
C	0.246744	-1.187529	-1.691260
C	-1.872675	0.129004	-1.577037
C	-2.993699	0.707786	0.279954
C	-3.743751	1.310263	-1.737627
C	-5.719488	2.622399	-2.004215
C	1.753434	1.162853	4.081753
C	-5.329303	4.021923	-1.593144
C	-2.175814	0.063199	2.490695
H	3.675732	-2.537136	-1.294990
H	-0.468967	-0.818546	0.205620
H	4.609171	1.580209	1.272842
H	5.766169	-1.302412	-1.665926
H	6.236267	0.754085	-0.371929
H	-6.441287	2.651332	-2.818382
H	-6.167073	2.072433	-1.177349
H	-3.912620	1.177460	1.989443
H	0.797564	0.640632	4.120883
H	2.269049	1.039348	5.028601
H	1.584713	2.222161	3.894032
H	-4.899255	4.575941	-2.427563
H	-6.221895	4.555481	-1.265552
H	-4.618512	4.026405	-0.768159
H	-2.125089	-1.013298	2.329097
H	-2.508711	0.235086	3.509383
H	-1.177218	0.483433	2.383683
H	-0.814696	-0.406849	-3.216776

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	1.770566
S1	N8	1.659421
S1	O3	1.451950
S1	O2	1.447207
O4	C26	1.432695
O4	C20	1.315395
O5	C20	1.204729
O6	C25	1.436777
O6	C24	1.317066
O7	C21	1.213273
N8	C21	1.367065
N8	H30	1.034413
N9	C21	1.376546
N9	C22	1.373797
N9	H46	1.011592
N10	C23	1.339335
N10	C22	1.321296
N11	C24	1.332086
N11	C22	1.320571
N12	C23	1.339299
N12	C24	1.312981
N13	C28	1.443935
N13	C23	1.325389
N13	H36	1.006675
C14	C15	1.394762
C14	C16	1.385915
C15	C20	1.494521
C15	C17	1.387035
C16	C18	1.386543
C16	H29	1.079744
C17	C19	1.388028
C17	H31	1.081665
C18	C19	1.384903
C18	H32	1.080752
C19	H33	1.081100
C25	C27	1.509931
C25	H35	1.089267
C25	H34	1.088439
C26	H37	1.089924
C26	H39	1.088963
C26	H38	1.085188
C27	H41	1.090285
C27	H40	1.090015
C27	H42	1.088965
C28	H43	1.089740
C28	H45	1.088688
C28	H44	1.085399

Solvation input


CPCM Dielectric	-0.05536832Eh
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	-1760.73210100	Eh
Nuclear Repulsion	2994.58215245	Eh
Electronic Energy	-4755.31425345	Eh
One Electron Energy	-8367.73870821	Eh
Two Electron Energy	3612.42445476	Eh
Potential Energy	-3515.11129862	Eh
Kinetic Energy	1754.37919761	Eh
Virial Ratio	2.00362117
Dispersion correction	-0.025294622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.40560	12.74051	-0.66510
y	19.03247	-15.75470	3.27777
z	9.47685	-7.27294	2.20391
μ [Debye]			10.18096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.732101	Eh
Final Single Point Energy	-1760.75739562
CPCM Dielectric	-0.05536832	Eh
Nuclear Repulsion	2994.58215245	Eh
Dispersion correction	-0.025294622	Eh

Report data

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