ethoxisulfuron_CONF1320_water

Title:	ethoxisulfuron_CONF1320_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427640
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_CONF1320_water
S	2.157946	1.861755	-0.266851
O	2.789048	0.376770	-0.196989
O	0.826920	-1.396721	-0.007212
O	2.511912	2.424950	1.006859
O	2.538008	2.483200	-1.504210
O	-1.263963	0.840486	3.660302
O	-4.895681	-1.059123	1.486608
O	0.097205	1.288593	-2.449920
N	0.533749	1.626998	-0.223176
N	-1.497749	0.778183	-0.943001
N	-1.364397	0.837050	1.376066
N	-3.201120	-0.135202	0.259578
C	2.573868	-0.496089	-1.263235
C	1.554898	-1.445478	-1.135065
C	3.386263	-0.437476	-2.376729
C	1.361726	-2.336453	-2.186719
C	3.187473	-1.337139	-3.413490
C	2.172225	-2.274774	-3.312385
C	-0.107022	-2.438159	0.274864
C	-0.247027	1.230026	-1.293289
C	-2.034689	0.480647	0.293178
C	0.558012	-3.731626	0.690075
C	-1.903459	0.519469	2.550121
C	-3.731828	-0.436570	1.437728
C	-3.118066	-0.134747	2.648091
C	0.008525	1.477725	3.564419
C	-5.550314	-1.412993	0.270480
H	4.179231	0.296599	-2.427022
H	0.582893	-3.085014	-2.145166
H	3.822159	-1.302588	-4.287628
H	2.004621	-2.979814	-4.115354
H	-0.783854	-2.590210	-0.570258
H	-0.704457	-2.054939	1.101657
H	0.114956	1.453697	0.710981
H	-2.069622	0.506140	-1.732022
H	-0.213466	-4.454900	0.954913
H	1.162879	-4.172888	-0.101676
H	1.191415	-3.582786	1.564361
H	-3.559401	-0.392847	3.599288
H	0.333740	1.640553	4.587767
H	0.737319	0.840228	3.062803
H	-0.059696	2.440730	3.058706
H	-4.950979	-2.102758	-0.322777
H	-6.471077	-1.906286	0.568664
H	-5.791914	-0.535725	-0.328210

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	1.641656
S1	O2	1.615039
S1	O4	1.436947
S1	O5	1.435862
O2	C13	1.394656
O3	C19	1.427028
O3	C14	1.343273
O6	C26	1.426356
O6	C23	1.320799
O7	C27	1.425740
O7	C24	1.320801
O8	C20	1.208189
N9	C20	1.382874
N9	H34	1.038302
N10	C21	1.380207
N10	C20	1.375198
N10	H35	1.011731
N11	C23	1.330357
N11	C21	1.322483
N12	C24	1.326843
N12	C21	1.319455
C13	C14	1.398595
C13	C15	1.379598
C14	C16	1.391807
C15	C17	1.387006
C15	H28	1.081755
C16	C18	1.388466
C16	H29	1.081042
C17	C18	1.385680
C17	H30	1.080804
C18	H31	1.081634
C19	C22	1.512523
C19	H32	1.093367
C19	H33	1.089666
C22	H36	1.090157
C22	H38	1.089830
C22	H37	1.089700
C23	C25	1.383064
C24	C25	1.390244
C25	H39	1.079893
C26	H41	1.090487
C26	H42	1.089852
C26	H40	1.086057
C27	H43	1.089464
C27	H45	1.089220
C27	H44	1.086304

Solvation input


CPCM Dielectric	-0.04690737Eh
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	-1726.38847361	Eh
Nuclear Repulsion	2975.23435127	Eh
Electronic Energy	-4701.62282488	Eh
One Electron Energy	-8282.72353990	Eh
Two Electron Energy	3581.10071502	Eh
Potential Energy	-3446.48145022	Eh
Kinetic Energy	1720.09297662	Eh
Virial Ratio	2.00365997
Dispersion correction	-0.027808022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.88766	6.74383	-3.14383
y	-20.88353	17.70699	-3.17654
z	3.27422	-2.27447	0.99975
μ [Debye]			11.64065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1726.38847361	Eh
Final Single Point Energy	-1726.41628163
CPCM Dielectric	-0.04690737	Eh
Nuclear Repulsion	2975.23435127	Eh
Dispersion correction	-0.027808022	Eh

Report data

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