azimsulfuron_CONF37_water

Title:	azimsulfuron_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427254
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_CONF37_water
S	-2.232843	1.005212	-1.429703
O	-2.896833	2.262249	-1.686043
O	-2.190794	-0.000459	-2.466904
O	-1.136198	2.671255	0.702371
O	4.888496	-0.276719	1.530289
O	2.670991	-1.209382	-2.436591
N	-4.023130	0.696956	0.652572
N	-0.649401	1.266669	-1.013828
N	-4.211326	0.045731	1.786810
N	-0.266947	-1.709853	1.688876
N	-0.597286	-1.866768	-0.480927
N	0.675252	-2.379286	1.081625
N	0.950046	1.818701	0.584304
N	0.504145	-2.482811	-0.202967
N	2.923228	0.789667	1.054439
N	1.803385	0.316728	-0.969197
C	-2.877570	0.311760	0.053531
C	-2.297046	-0.658026	0.855066
C	-3.184281	-0.768126	1.929934
C	-1.061829	-1.393260	0.684478
C	-4.991716	1.700067	0.248160
C	-0.331102	1.973568	0.123379
C	1.932739	0.928794	0.194356
C	1.806536	-2.961680	1.770115
C	3.868922	-0.076640	0.713968
C	2.753379	-0.557887	-1.292166
C	3.839686	-0.803835	-0.469875
C	4.942096	0.439995	2.762798
C	1.569179	-0.957085	-3.307082
H	-3.111864	-1.421379	2.784359
H	0.081808	0.664972	-1.422289
H	-5.330147	1.527156	-0.768420
H	-4.573732	2.698735	0.336279
H	-5.838766	1.609074	0.918504
H	1.468260	-3.770819	2.411943
H	2.297340	-2.205535	2.375815
H	2.495759	-3.348586	1.028008
H	4.611797	-1.512059	-0.731881
H	5.850969	0.106081	3.254920
H	4.086869	0.212450	3.398446
H	4.996453	1.515773	2.601127
H	1.734171	-1.586771	-4.176583
H	1.538019	0.084921	-3.625046
H	0.619368	-1.233509	-2.849329
H	1.135704	2.307488	1.450555

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	1.759696
S1	N8	1.657890
S1	O3	1.445312
S1	O2	1.444554
O4	C22	1.212509
O5	C28	1.426755
O5	C25	1.321341
O6	C29	1.426674
O6	C26	1.319448
N7	C21	1.451875
N7	C17	1.348901
N7	N9	1.321366
N8	C22	1.376321
N8	H31	1.031284
N9	C19	1.318207
N10	C20	1.319426
N10	N12	1.305616
N11	C20	1.340962
N11	N14	1.292254
N12	C24	1.446722
N12	N14	1.300066
N13	C23	1.381912
N13	C22	1.370320
N13	H45	1.011816
N15	C25	1.326931
N15	C23	1.319154
N16	C26	1.331071
N16	C23	1.321065
C17	C18	1.385623
C18	C20	1.447560
C18	C19	1.398088
C19	H30	1.077973
C21	H33	1.086192
C21	H32	1.085297
C21	H34	1.084036
C24	H35	1.086775
C24	H36	1.086055
C24	H37	1.084181
C25	C27	1.389659
C26	C27	1.384455
C27	H38	1.079992
C28	H40	1.089605
C28	H41	1.089216
C28	H39	1.086155
C29	H44	1.089995
C29	H43	1.089885
C29	H42	1.086167

Solvation input


CPCM Dielectric	-0.05030285Eh
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	-1826.98916588	Eh
Nuclear Repulsion	3341.17494050	Eh
Electronic Energy	-5168.16410638	Eh
One Electron Energy	-9147.08581106	Eh
Two Electron Energy	3978.92170469	Eh
Potential Energy	-3647.56175375	Eh
Kinetic Energy	1820.57258788	Eh
Virial Ratio	2.00352448
Dispersion correction	-0.031000495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.62945	-8.34458	3.28488
y	-4.08053	2.67669	-1.40384
z	6.50745	-4.42256	2.08489
μ [Debye]			10.51332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98916588	Eh
Final Single Point Energy	-1827.02016637
CPCM Dielectric	-0.05030285	Eh
Nuclear Repulsion	3341.1749405	Eh
Dispersion correction	-0.031000495	Eh

Report data

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