azimsulfuron_CONF18_octanol

Title:	azimsulfuron_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427308
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_CONF18_octanol
S	-1.977038	0.812645	-1.279137
O	-2.592592	2.035339	-1.737235
O	-1.854477	-0.311250	-2.178998
O	-1.010991	2.703188	0.742063
O	5.615672	1.271250	1.034672
O	3.126486	-1.060361	-2.114176
N	-3.819333	0.929810	0.781104
N	-0.431761	1.114905	-0.771329
N	-4.297917	0.234019	1.795201
N	-1.840623	-3.211059	1.086018
N	-0.489963	-1.850208	0.010677
N	-0.737602	-3.793100	0.703975
N	1.157599	2.094815	0.607484
N	0.077492	-3.009024	0.062978
N	3.383022	1.688944	0.817520
N	2.120222	0.492249	-0.774466
C	-2.809404	0.271752	0.171386
C	-2.630831	-0.925430	0.846946
C	-3.600515	-0.882205	1.854404
C	-1.667705	-1.982750	0.637288
C	-4.414758	2.219112	0.483715
C	-0.156947	2.018200	0.220695
C	2.263458	1.385757	0.187900
C	-0.457580	-5.189315	0.944608
C	4.463133	1.019099	0.441798
C	3.212515	-0.167173	-1.147161
C	4.446775	0.053801	-0.558474
C	5.660628	2.262190	2.057133
C	1.872078	-1.261393	-2.762763
H	-3.798231	-1.617777	2.618291
H	0.317427	0.470118	-1.060748
H	-4.951774	2.192656	-0.460580
H	-3.659133	2.996797	0.458211
H	-5.115866	2.429007	1.284049
H	0.542397	-5.402306	0.581415
H	-1.179641	-5.804642	0.413715
H	-0.513403	-5.393850	2.010387
H	5.334593	-0.482512	-0.860216
H	5.011071	2.009483	2.895336
H	5.388278	3.247055	1.676985
H	6.692237	2.284089	2.398753
H	1.120721	-1.649109	-2.075730
H	2.058309	-2.001423	-3.536658
H	1.508609	-0.345788	-3.230779
H	1.335518	2.761629	1.347244

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	1.757673
S1	N8	1.654422
S1	O3	1.444961
S1	O2	1.443517
O4	C22	1.212611
O5	C28	1.424573
O5	C25	1.320389
O6	C29	1.426401
O6	C26	1.319206
N7	C21	1.450955
N7	C17	1.350834
N7	N9	1.319682
N8	C22	1.369517
N8	H31	1.029950
N9	C19	1.317509
N10	C20	1.319091
N10	N12	1.304371
N11	C20	1.340629
N11	N14	1.291354
N12	C24	1.444207
N12	N14	1.300012
N13	C23	1.379035
N13	C22	1.372409
N13	H45	1.011702
N15	C25	1.325330
N15	C23	1.319760
N16	C26	1.329226
N16	C23	1.320993
C17	C18	1.386187
C18	C20	1.445508
C18	C19	1.398974
C19	H30	1.078741
C21	H32	1.086637
C21	H33	1.084626
C21	H34	1.084501
C24	H36	1.087128
C24	H37	1.086663
C24	H35	1.085002
C25	C27	1.390184
C26	C27	1.385200
C27	H38	1.080232
C28	H40	1.090250
C28	H39	1.090124
C28	H41	1.086923
C29	H44	1.090633
C29	H42	1.089438
C29	H43	1.086849

Solvation input


CPCM Dielectric	-0.03801690Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1826.99003603	Eh
Nuclear Repulsion	3200.70602341	Eh
Electronic Energy	-5027.69605943	Eh
One Electron Energy	-8866.98074851	Eh
Two Electron Energy	3839.28468907	Eh
Potential Energy	-3647.58092431	Eh
Kinetic Energy	1820.59088828	Eh
Virial Ratio	2.00351487
Dispersion correction	-0.025323618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.35996	-7.19597	2.16398
y	-4.28822	2.46003	-1.82819
z	4.30659	-2.85194	1.45465
μ [Debye]			8.09439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99003603	Eh
Final Single Point Energy	-1827.01535964
CPCM Dielectric	-0.0380169	Eh
Nuclear Repulsion	3200.70602341	Eh
Dispersion correction	-0.025323618	Eh

Report data

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