azimsulfuron_CONF29_octanol

Title:	azimsulfuron_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427299
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_CONF29_octanol
S	-1.533564	1.586888	1.176983
O	-0.998046	1.160922	2.449614
O	-2.098677	2.908292	1.040616
O	-1.494893	1.906837	-1.737897
O	3.743936	0.021845	1.173087
O	4.786390	-0.094526	-3.347939
N	-3.951301	0.699033	0.167107
N	-0.282844	1.394226	0.110412
N	-4.652390	-0.397630	-0.049961
N	-1.715955	-3.077151	1.537213
N	-0.252728	-1.472453	1.198787
N	-0.490464	-3.453025	1.779832
N	0.651045	1.264157	-2.010570
N	0.393888	-2.520239	1.589718
N	2.185709	0.635720	-0.380904
N	2.715706	0.591657	-2.678471
C	-2.726723	0.406234	0.657294
C	-2.641003	-0.973829	0.753872
C	-3.887082	-1.413277	0.293525
C	-1.546702	-1.820823	1.171549
C	-4.563512	1.981284	-0.126845
C	-0.447815	1.551798	-1.239674
C	1.905197	0.810124	-1.659968
C	-0.135841	-4.775095	2.246987
C	3.406545	0.197526	-0.090072
C	3.926790	0.147336	-2.375261
C	4.346650	-0.077755	-1.069400
C	2.803701	0.348350	2.194784
C	4.385396	0.139893	-4.694688
H	-4.237583	-2.428552	0.194137
H	0.586438	0.955618	0.445892
H	-3.934544	2.567258	-0.788403
H	-4.761650	2.537647	0.785568
H	-5.503806	1.769306	-0.624552
H	0.635756	-5.192186	1.605963
H	-1.021764	-5.398713	2.205864
H	0.226241	-4.720605	3.270678
H	5.338306	-0.435481	-0.833737
H	2.517942	1.400309	2.158810
H	3.314024	0.154189	3.134558
H	1.914258	-0.278180	2.139143
H	3.533319	-0.478637	-4.977086
H	5.241816	-0.131203	-5.306640
H	4.139841	1.188149	-4.866413
H	0.502151	1.376850	-3.004860

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	1.757171
S1	N8	1.654990
S1	O2	1.444928
S1	O3	1.443626
O4	C22	1.212704
O5	C28	1.426363
O5	C25	1.319192
O6	C29	1.424599
O6	C26	1.320421
N7	C21	1.450992
N7	C17	1.351150
N7	N9	1.319589
N8	C22	1.369225
N8	H31	1.029842
N9	C19	1.317277
N10	C20	1.319362
N10	N12	1.304597
N11	C20	1.340325
N11	N14	1.291818
N12	C24	1.446327
N12	N14	1.299350
N13	C23	1.379117
N13	C22	1.372775
N13	H45	1.011673
N15	C25	1.329300
N15	C23	1.321026
N16	C26	1.325172
N16	C23	1.319849
C17	C18	1.386091
C18	C20	1.445458
C18	C19	1.399195
C19	H30	1.078662
C21	H33	1.086874
C21	H34	1.084804
C21	H32	1.084724
C24	H37	1.087205
C24	H35	1.086388
C24	H36	1.084182
C25	C27	1.385157
C26	C27	1.390044
C27	H38	1.080225
C28	H39	1.090674
C28	H41	1.089378
C28	H40	1.086878
C29	H44	1.090242
C29	H42	1.090121
C29	H43	1.086938

Solvation input


CPCM Dielectric	-0.03816551Eh
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	-1826.98947613	Eh
Nuclear Repulsion	3200.28233059	Eh
Electronic Energy	-5027.27180672	Eh
One Electron Energy	-8866.14254001	Eh
Two Electron Energy	3838.87073328	Eh
Potential Energy	-3647.57519783	Eh
Kinetic Energy	1820.58572170	Eh
Virial Ratio	2.00351741
Dispersion correction	-0.025299088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.86996	-6.11590	1.75407
y	-6.93964	4.36917	-2.57046
z	-4.10729	3.28042	-0.82687
μ [Debye]			8.18433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98947613	Eh
Final Single Point Energy	-1827.01477522
CPCM Dielectric	-0.03816551	Eh
Nuclear Repulsion	3200.28233059	Eh
Dispersion correction	-0.025299088	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License