azimsulfuron_CONF9_octanol

Title:	azimsulfuron_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427279
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_CONF9_octanol
S	-2.044147	0.744931	-1.336804
O	-2.694683	1.937450	-1.825190
O	-1.929732	-0.412650	-2.193647
O	-1.061662	2.736512	0.570005
O	3.068915	-1.130761	-2.156650
O	5.536822	1.221690	0.992686
N	-3.840940	0.903802	0.759274
N	-0.489770	1.092735	-0.885379
N	-4.264091	0.252404	1.826252
N	-1.618680	-3.069074	1.394114
N	-0.450434	-1.822765	0.011175
N	-0.516391	-3.646448	1.004040
N	1.106955	2.126205	0.447140
N	0.192400	-2.929771	0.183200
N	2.066989	0.475909	-0.878833
N	3.319424	1.682918	0.713652
C	-2.818360	0.252454	0.163048
C	-2.569396	-0.891019	0.906791
C	-3.516077	-0.825961	1.935456
C	-1.561760	-1.916044	0.755149
C	-4.496534	2.149040	0.405159
C	-0.209165	2.034137	0.069404
C	2.207721	1.387135	0.066761
C	-0.126219	-4.968624	1.434976
C	3.152268	-0.216536	-1.209368
C	4.392638	0.981005	0.379119
C	4.377294	-0.008536	-0.597017
C	1.828431	-1.313904	-2.836651
C	5.581827	2.235497	1.992397
H	-3.663480	-1.521037	2.747102
H	0.259966	0.443434	-1.163240
H	-5.058592	2.045679	-0.519236
H	-3.774217	2.953052	0.311917
H	-5.182835	2.378089	1.213391
H	-0.847417	-5.698848	1.076689
H	-0.082476	-4.997816	2.520310
H	0.852963	-5.186428	1.021926
H	5.259688	-0.571284	-0.864618
H	1.509401	-0.402556	-3.343908
H	1.043979	-1.655284	-2.161782
H	2.014164	-2.083953	-3.580938
H	5.345583	3.217618	1.582100
H	6.604658	2.238910	2.360170
H	4.904724	2.020329	2.819226
H	1.285264	2.815150	1.166290

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	1.758265
S1	N8	1.655548
S1	O3	1.444737
S1	O2	1.443544
O4	C22	1.212717
O5	C28	1.426444
O5	C25	1.319128
O6	C29	1.424518
O6	C26	1.320436
N7	C21	1.451144
N7	C17	1.351077
N7	N9	1.319780
N8	C22	1.369886
N8	H31	1.030001
N9	C19	1.316936
N10	C20	1.319467
N10	N12	1.304055
N11	C20	1.340613
N11	N14	1.291623
N12	C24	1.444330
N12	N14	1.299919
N13	C23	1.379347
N13	C22	1.372346
N13	H45	1.011739
N15	C25	1.329122
N15	C23	1.320714
N16	C26	1.325286
N16	C23	1.319788
C17	C18	1.386603
C18	C20	1.445338
C18	C19	1.399496
C19	H30	1.078716
C21	H32	1.086784
C21	H33	1.084837
C21	H34	1.084763
C24	H35	1.087071
C24	H36	1.086607
C24	H37	1.084825
C25	C27	1.385253
C26	C27	1.390061
C27	H38	1.080238
C28	H39	1.090708
C28	H40	1.089657
C28	H41	1.086939
C29	H42	1.090283
C29	H44	1.090143
C29	H43	1.086946

Solvation input


CPCM Dielectric	-0.03835939Eh
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	-1826.98988692	Eh
Nuclear Repulsion	3209.20792012	Eh
Electronic Energy	-5036.19780705	Eh
One Electron Energy	-8883.94511124	Eh
Two Electron Energy	3847.74730420	Eh
Potential Energy	-3647.57526164	Eh
Kinetic Energy	1820.58537471	Eh
Virial Ratio	2.00351783
Dispersion correction	-0.025458174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.76783	-7.45366	2.31416
y	-3.99583	2.28737	-1.70846
z	5.06463	-3.38882	1.67581
μ [Debye]			8.46175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98988692	Eh
Final Single Point Energy	-1827.0153451
CPCM Dielectric	-0.03835939	Eh
Nuclear Repulsion	3209.20792012	Eh
Dispersion correction	-0.025458174	Eh

Report data

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