azimsulfuron_CONF45_water

Title:	azimsulfuron_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427246
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_CONF45_water
S	-2.004581	0.494695	1.588190
O	-1.864593	-0.826901	2.160290
O	-2.607319	1.552334	2.366128
O	-1.094122	2.770912	-0.007103
O	5.270652	0.892361	-1.449939
O	3.116205	-1.465724	1.918084
N	-3.929128	1.091745	-0.302382
N	-0.467803	0.923124	1.148416
N	-4.401436	0.702188	-1.472027
N	-0.455187	-1.641242	-0.513373
N	-1.795260	-2.634182	-1.947959
N	0.068162	-2.719487	-1.031318
N	1.037720	2.054562	-0.211234
N	-0.705329	-3.323060	-1.883872
N	3.149929	1.482374	-0.832394
N	2.063338	0.280097	0.882745
C	-2.859601	0.350141	0.062553
C	-2.639065	-0.579784	-0.941501
C	-3.644915	-0.299835	-1.872139
C	-1.632364	-1.603541	-1.102667
C	-4.567967	2.211015	0.367785
C	-0.231975	1.971842	0.297645
C	2.127655	1.224693	-0.038702
C	1.393062	-3.196768	-0.705138
C	4.210082	0.699172	-0.685963
C	3.132570	-0.498311	1.016078
C	4.267581	-0.335166	0.241866
C	5.241864	1.929009	-2.429353
C	1.967110	-1.619989	2.748597
H	-3.829822	-0.785603	-2.816161
H	0.291254	0.241478	1.287751
H	-3.863712	3.022818	0.519352
H	-4.996421	1.907069	1.317160
H	-5.365131	2.548930	-0.284248
H	1.452759	-3.433339	0.353143
H	2.132152	-2.446107	-0.970955
H	1.577891	-4.096316	-1.281688
H	5.136726	-0.966698	0.351056
H	5.113932	2.910520	-1.974526
H	4.454560	1.765442	-3.164215
H	6.207433	1.887931	-2.925210
H	2.184348	-2.464662	3.396010
H	1.069959	-1.844479	2.169479
H	1.792665	-0.735803	3.361879
H	1.167103	2.802211	-0.880489

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	1.754857
S1	N8	1.654883
S1	O2	1.446897
S1	O3	1.444673
O4	C22	1.214365
O5	C28	1.426436
O5	C25	1.321283
O6	C29	1.426173
O6	C26	1.322789
N7	C21	1.452585
N7	C17	1.351681
N7	N9	1.320189
N8	C22	1.370852
N8	H31	1.029671
N9	C19	1.317749
N10	C20	1.316979
N10	N12	1.305670
N11	C20	1.342861
N11	N14	1.290972
N12	C24	1.445528
N12	N14	1.299783
N13	C23	1.380727
N13	C22	1.370374
N13	H45	1.011742
N15	C25	1.326187
N15	C23	1.319618
N16	C26	1.329268
N16	C23	1.321160
C17	C18	1.386189
C18	C20	1.444818
C18	C19	1.398640
C19	H30	1.077654
C21	H32	1.085344
C21	H33	1.085020
C21	H34	1.083884
C24	H36	1.086464
C24	H35	1.086042
C24	H37	1.084324
C25	C27	1.390693
C26	C27	1.383572
C27	H38	1.079893
C28	H40	1.089323
C28	H39	1.089311
C28	H41	1.086225
C29	H43	1.091171
C29	H44	1.090106
C29	H42	1.086190

Solvation input


CPCM Dielectric	-0.04744168Eh
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	-1826.99153746	Eh
Nuclear Repulsion	3255.08269409	Eh
Electronic Energy	-5082.07423154	Eh
One Electron Energy	-8973.87649603	Eh
Two Electron Energy	3891.80226448	Eh
Potential Energy	-3647.55892060	Eh
Kinetic Energy	1820.56738314	Eh
Virial Ratio	2.00352866
Dispersion correction	-0.027892589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67540	-9.78446	3.89094
y	-0.15980	-0.04106	-0.20086
z	-1.67690	1.15751	-0.51940
μ [Debye]			9.99078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99153746	Eh
Final Single Point Energy	-1827.01943005
CPCM Dielectric	-0.04744168	Eh
Nuclear Repulsion	3255.08269409	Eh
Dispersion correction	-0.027892589	Eh

Report data

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