azimsulfuron_CONF8_water

Title:	azimsulfuron_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427238
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF8_water
S	-2.089411	0.839643	-1.343198
O	-2.797575	2.013996	-1.797299
O	-1.988601	-0.313641	-2.210775
O	-1.078377	2.820645	0.545072
O	5.338299	0.778479	1.299831
O	2.972718	-1.095843	-2.225670
N	-3.810757	0.908083	0.822340
N	-0.523016	1.236617	-0.982030
N	-4.172593	0.220558	1.889857
N	-1.441650	-3.019988	1.208910
N	-0.290215	-1.596641	-0.006957
N	-0.301447	-3.508478	0.802654
N	1.073630	2.150103	0.440727
N	0.398215	-2.686392	0.078564
N	3.204734	1.479320	0.867451
N	2.015833	0.535789	-0.939368
C	-2.778269	0.312231	0.185309
C	-2.460768	-0.834254	0.897854
C	-3.375659	-0.827248	1.954821
C	-1.416317	-1.809716	0.686031
C	-4.524571	2.133451	0.509098
C	-0.232997	2.116965	0.029847
C	2.141495	1.342860	0.097234
C	0.139803	-4.849046	1.116193
C	4.236693	0.700640	0.572109
C	3.051005	-0.251658	-1.211519
C	4.221607	-0.214611	-0.473475
C	5.383160	1.689502	2.395870
C	1.790924	-1.114082	-3.024337
H	-3.468142	-1.539820	2.758321
H	0.215422	0.569516	-1.251583
H	-5.198304	2.322051	1.336499
H	-5.106329	2.025678	-0.401144
H	-3.838027	2.966994	0.414671
H	0.169487	-4.979460	2.193815
H	1.133140	-4.985524	0.703692
H	-0.542212	-5.571511	0.677219
H	5.065615	-0.849939	-0.697640
H	5.268076	2.721814	2.067394
H	6.366877	1.564033	2.839360
H	4.622783	1.460786	3.141759
H	1.613181	-0.150319	-3.501199
H	0.915079	-1.405581	-2.445587
H	1.968792	-1.860722	-3.793085
H	1.245750	2.781213	1.212492

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	C17	1.757561
S1	N8	1.655785
S1	O3	1.446692
S1	O2	1.444579
O4	C22	1.214615
O5	C28	1.425930
O5	C25	1.322563
O6	C29	1.426478
O6	C26	1.321847
N7	C21	1.452301
N7	C17	1.351621
N7	N9	1.320306
N8	C22	1.372231
N8	H31	1.031006
N9	C19	1.318037
N10	C20	1.318637
N10	N12	1.305270
N11	C20	1.339305
N11	N14	1.291823
N12	C24	1.445728
N12	N14	1.299869
N13	C23	1.382015
N13	C22	1.370108
N13	H45	1.011705
N15	C25	1.326088
N15	C23	1.319975
N16	C26	1.328804
N16	C23	1.319734
C17	C18	1.386707
C18	C20	1.444740
C18	C19	1.397946
C19	H30	1.077926
C21	H33	1.085632
C21	H34	1.083999
C21	H32	1.083549
C24	H37	1.086185
C24	H35	1.085890
C24	H36	1.084206
C25	C27	1.389661
C26	C27	1.384338
C27	H38	1.079926
C28	H41	1.089419
C28	H39	1.089408
C28	H40	1.086336
C29	H42	1.089876
C29	H43	1.089508
C29	H44	1.086316

Solvation input


CPCM Dielectric	-0.04547734Eh
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	-1826.99115714	Eh
Nuclear Repulsion	3235.84994548	Eh
Electronic Energy	-5062.84110262	Eh
One Electron Energy	-8937.37085858	Eh
Two Electron Energy	3874.52975596	Eh
Potential Energy	-3647.56846453	Eh
Kinetic Energy	1820.57730740	Eh
Virial Ratio	2.00352298
Dispersion correction	-0.026159778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.75633	-7.26522	2.49110
y	-4.96633	2.97750	-1.98883
z	5.08883	-3.37096	1.71787
μ [Debye]			9.20401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99115714	Eh
Final Single Point Energy	-1827.01731691
CPCM Dielectric	-0.04547734	Eh
Nuclear Repulsion	3235.84994548	Eh
Dispersion correction	-0.026159778	Eh

Report data

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