ethametsulfuron_CONF403_water

Title:	ethametsulfuron_CONF403_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428413
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_CONF403_water
S	1.874965	-0.207062	-1.480540
O	1.905074	1.244371	-1.498265
O	2.255641	-0.944356	-2.666012
O	2.826947	2.277359	1.466810
O	0.911560	1.122351	1.408097
O	-2.824443	2.402618	-0.165317
O	0.585249	-2.828033	-1.010360
N	0.305388	-0.574458	-1.085617
N	-1.425303	-1.976973	-0.437144
N	-3.525454	-1.481078	0.267156
N	-2.054363	0.257819	-0.330021
N	-4.230367	0.783110	0.387181
N	-5.636806	-0.903078	0.969430
C	2.861297	-0.774993	-0.122805
C	2.964991	-0.009793	1.039608
C	3.603747	-1.933198	-0.288404
C	3.833117	-0.427944	2.037496
C	4.449872	-2.349384	0.728477
C	4.564942	-1.597694	1.885684
C	2.109980	1.186214	1.302673
C	-0.120523	-1.853191	-0.859090
C	-2.370807	-1.019925	-0.156136
C	-4.438504	-0.535953	0.532606
C	-3.033756	1.109056	-0.038299
C	-1.548279	2.898038	-0.604301
C	2.118122	3.485340	1.768089
C	-1.376630	2.822208	-2.103007
C	-6.076080	-2.251501	1.230157
H	3.537852	-2.507498	-1.200549
H	-0.343220	0.190351	-0.838759
H	3.929224	0.150461	2.946471
H	5.023834	-3.256932	0.606176
H	5.229061	-1.916455	2.677002
H	-1.542400	3.936438	-0.278019
H	-0.746020	2.384725	-0.074333
H	-6.283335	-0.155979	1.166758
H	1.424737	3.742929	0.967710
H	1.576058	3.402697	2.709015
H	2.874306	4.259188	1.851660
H	-2.178144	3.351680	-2.617507
H	-0.436294	3.302420	-2.373552
H	-1.346598	1.799517	-2.475477
H	-6.300686	-2.386012	2.287920
H	-5.306268	-2.961188	0.949983
H	-6.975623	-2.475175	0.658618
H	-1.722053	-2.931426	-0.280407

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	1.771677
S1	N8	1.659673
S1	O2	1.451853
S1	O3	1.447018
O4	C26	1.432627
O4	C20	1.315895
O5	C20	1.204742
O6	C25	1.437617
O6	C24	1.316529
O7	C21	1.212977
N8	C21	1.366701
N8	H30	1.032746
N9	C21	1.376885
N9	C22	1.374367
N9	H46	1.011735
N10	C23	1.340666
N10	C22	1.313411
N11	C24	1.330006
N11	C22	1.327781
N12	C23	1.343278
N12	C24	1.311164
N13	C28	1.441938
N13	C23	1.327224
N13	H36	1.007519
C14	C15	1.395524
C14	C16	1.385675
C15	C20	1.493546
C15	C17	1.387182
C16	C18	1.386790
C16	H29	1.079894
C17	C19	1.388139
C17	H31	1.081677
C18	C19	1.384705
C18	H32	1.080756
C19	H33	1.081132
C25	C27	1.510408
C25	H35	1.089943
C25	H34	1.088471
C26	H37	1.089835
C26	H38	1.089039
C26	H39	1.085191
C27	H41	1.089968
C27	H40	1.089714
C27	H42	1.088822
C28	H43	1.089681
C28	H45	1.088974
C28	H44	1.083865

Solvation input


CPCM Dielectric	-0.05304146Eh
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	-1760.72901978	Eh
Nuclear Repulsion	3043.76215373	Eh
Electronic Energy	-4804.49117351	Eh
One Electron Energy	-8466.21400505	Eh
Two Electron Energy	3661.72283154	Eh
Potential Energy	-3515.10645073	Eh
Kinetic Energy	1754.37743095	Eh
Virial Ratio	2.00362042
Dispersion correction	-0.026465070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.03540	8.07103	-0.96437
y	8.12860	-7.96778	0.16082
z	6.56735	-3.58000	2.98735
μ [Debye]			7.98956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.72901978	Eh
Final Single Point Energy	-1760.75548486
CPCM Dielectric	-0.05304146	Eh
Nuclear Repulsion	3043.76215373	Eh
Dispersion correction	-0.026465070	Eh

Report data

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