azimsulfuron_CONF41_water

Title:	azimsulfuron_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427249
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_CONF41_water
S	-1.675544	2.058590	0.970280
O	-1.138940	2.045547	2.312647
O	-2.352984	3.238765	0.485313
O	-1.619927	1.630314	-1.921527
O	3.474433	0.307815	1.496233
O	4.036640	-2.029054	-2.471345
N	-4.047110	0.728106	0.491538
N	-0.394005	1.689494	-0.010993
N	-4.552724	-0.475582	0.288248
N	-0.632589	-2.303824	0.143198
N	-0.169534	-0.948660	1.813767
N	0.529951	-2.548580	0.685469
N	0.461150	0.756758	-1.963770
N	0.827741	-1.758642	1.672966
N	1.976000	0.571335	-0.212289
N	2.252408	-0.619965	-2.231287
C	-2.720929	0.665845	0.729761
C	-2.354058	-0.669077	0.682354
C	-3.552108	-1.327688	0.391371
C	-1.058493	-1.288580	0.869467
C	-4.925045	1.882194	0.412028
C	-0.585102	1.383436	-1.339896
C	1.615991	0.214644	-1.432265
C	1.410076	-3.604733	0.234419
C	3.074601	0.000830	0.276870
C	3.352587	-1.171842	-1.735018
C	3.824913	-0.902360	-0.456000
C	2.725982	1.252147	2.259703
C	3.570231	-2.347504	-3.782075
H	-3.713792	-2.386924	0.273225
H	0.503408	1.418734	0.418249
H	-4.829226	2.505530	1.295262
H	-5.939261	1.503411	0.360386
H	-4.716533	2.465992	-0.479756
H	0.948573	-4.570022	0.421561
H	2.339755	-3.532668	0.786211
H	1.597658	-3.498597	-0.829388
H	4.715840	-1.366861	-0.060031
H	2.690988	2.226303	1.772107
H	3.253922	1.348866	3.203927
H	1.713419	0.901165	2.458458
H	4.281680	-3.066728	-4.177236
H	3.551409	-1.470061	-4.427040
H	2.579524	-2.800253	-3.757628
H	0.270948	0.500912	-2.924241

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	1.757958
S1	N8	1.655739
S1	O2	1.445705
S1	O3	1.444621
O4	C22	1.212479
O5	C28	1.426474
O5	C25	1.319451
O6	C29	1.427221
O6	C26	1.320954
N7	C21	1.452243
N7	C17	1.348845
N7	N9	1.321301
N8	C22	1.377016
N8	H31	1.030975
N9	C19	1.318314
N10	C20	1.318932
N10	N12	1.305934
N11	C20	1.340707
N11	N14	1.292460
N12	C24	1.446902
N12	N14	1.299166
N13	C23	1.382043
N13	C22	1.369886
N13	H45	1.011997
N15	C25	1.331043
N15	C23	1.321051
N16	C26	1.327119
N16	C23	1.319104
C17	C18	1.385229
C18	C20	1.448200
C18	C19	1.397771
C19	H30	1.077999
C21	H34	1.086083
C21	H32	1.085279
C21	H33	1.083872
C24	H35	1.086181
C24	H37	1.085420
C24	H36	1.083499
C25	C27	1.384131
C26	C27	1.389820
C27	H38	1.079955
C28	H41	1.089943
C28	H39	1.089933
C28	H40	1.086110
C29	H44	1.089532
C29	H43	1.089147
C29	H42	1.086092

Solvation input


CPCM Dielectric	-0.05077908Eh
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	-1826.98962496	Eh
Nuclear Repulsion	3339.72633412	Eh
Electronic Energy	-5166.71595908	Eh
One Electron Energy	-9144.15163868	Eh
Two Electron Energy	3977.43567959	Eh
Potential Energy	-3647.57024808	Eh
Kinetic Energy	1820.58062312	Eh
Virial Ratio	2.00352031
Dispersion correction	-0.031012390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.95092	-6.46764	2.48328
y	-9.20256	6.25714	-2.94541
z	-5.29143	3.77297	-1.51846
μ [Debye]			10.52558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98962496	Eh
Final Single Point Energy	-1827.02063735
CPCM Dielectric	-0.05077908	Eh
Nuclear Repulsion	3339.72633412	Eh
Dispersion correction	-0.031012390	Eh

Report data

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