ethametsulfuron_CONF476_water

Title:	ethametsulfuron_CONF476_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428381
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_CONF476_water
S	1.459406	-2.345314	0.170265
O	1.818034	-3.506109	-0.617147
O	1.039899	-2.516726	1.550305
O	2.051736	0.243026	3.185531
O	0.651823	0.589535	1.473941
O	-4.100552	2.880421	-1.575729
O	1.206484	-1.219347	-2.545660
N	0.179118	-1.569546	-0.549198
N	-0.718157	-0.117190	-2.123132
N	-1.996919	-0.162881	-0.189713
N	-2.402662	1.396521	-1.905389
N	-3.703105	1.452776	0.067253
N	-3.239786	-0.052708	1.724351
C	2.813020	-1.201432	0.132596
C	2.869206	-0.138821	1.036971
C	3.862224	-1.460351	-0.734529
C	4.004945	0.657541	1.057773
C	4.980587	-0.640085	-0.715936
C	5.052127	0.413041	0.179771
C	1.722510	0.251901	1.910715
C	0.288967	-0.992693	-1.785390
C	-1.745424	0.384007	-1.360152
C	-2.977323	0.424174	0.514838
C	-3.373052	1.874755	-1.136818
C	-3.827546	3.447897	-2.868044
C	1.054369	0.673040	4.121247
C	-4.811378	4.568385	-3.086240
C	-2.534209	-1.157287	2.329132
H	3.824471	-2.296057	-1.417500
H	-0.593924	-1.234562	0.051255
H	4.071154	1.485933	1.750093
H	5.795800	-0.835825	-1.398049
H	5.925794	1.049453	0.202803
H	-2.802473	3.819639	-2.897631
H	-3.933324	2.682011	-3.637371
H	-3.987242	0.384418	2.237382
H	1.512389	0.586162	5.102076
H	0.766757	1.708907	3.942939
H	0.172046	0.034434	4.075956
H	-5.840716	4.210122	-3.079810
H	-4.707551	5.350041	-2.333741
H	-4.621854	5.018165	-4.060425
H	-2.674244	-2.085508	1.775712
H	-2.927118	-1.298198	3.331140
H	-1.466591	-0.957717	2.411970
H	-0.600922	0.317247	-3.029401

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	1.772613
S1	N8	1.660897
S1	O3	1.452542
S1	O2	1.447783
O4	C26	1.433603
O4	C20	1.316672
O5	C20	1.204632
O6	C25	1.437581
O6	C24	1.316535
O7	C21	1.212939
N8	C21	1.368575
N8	H30	1.034578
N9	C21	1.376544
N9	C22	1.374269
N9	H46	1.011832
N10	C23	1.342467
N10	C22	1.316155
N11	C24	1.327052
N11	C22	1.324549
N12	C23	1.336082
N12	C24	1.317873
N13	C28	1.443501
N13	C23	1.326358
N13	H36	1.006464
C14	C15	1.396493
C14	C16	1.385559
C15	C20	1.493655
C15	C17	1.387274
C16	C18	1.387054
C16	H29	1.079944
C17	C19	1.388257
C17	H31	1.081630
C18	C19	1.384371
C18	H32	1.080817
C19	H33	1.081131
C25	C27	1.506993
C25	H34	1.090799
C25	H35	1.090704
C26	H39	1.090121
C26	H38	1.089741
C26	H37	1.085981
C27	H41	1.089964
C27	H40	1.089922
C27	H42	1.089614
C28	H43	1.089715
C28	H45	1.089265
C28	H44	1.085474

Solvation input


CPCM Dielectric	-0.05478980Eh
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	-1760.73140998	Eh
Nuclear Repulsion	3021.00470760	Eh
Electronic Energy	-4781.73611757	Eh
One Electron Energy	-8420.53228204	Eh
Two Electron Energy	3638.79616447	Eh
Potential Energy	-3515.10442416	Eh
Kinetic Energy	1754.37301418	Eh
Virial Ratio	2.00362431
Dispersion correction	-0.025614560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.38719	11.39411	0.00692
y	17.47037	-14.57184	2.89853
z	3.44006	-2.10637	1.33369
μ [Debye]			8.10999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73140998	Eh
Final Single Point Energy	-1760.75702454
CPCM Dielectric	-0.0547898	Eh
Nuclear Repulsion	3021.0047076	Eh
Dispersion correction	-0.025614560	Eh

Report data

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