azimsulfuron_CONF6_water

Title:	azimsulfuron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427240
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_CONF6_water
S	-1.960906	0.827799	1.496673
O	-1.788684	-0.326436	2.351542
O	-2.622442	2.002416	2.015972
O	-1.111759	2.809607	-0.472775
O	5.266758	0.856908	-1.680017
O	3.150215	-1.116023	1.946073
N	-3.867617	0.913359	-0.505349
N	-0.433579	1.219427	0.996862
N	-4.330688	0.230566	-1.536125
N	-1.585699	-3.042186	-1.088389
N	-0.311629	-1.623748	0.004694
N	-0.419924	-3.541834	-0.782024
N	1.044961	2.148654	-0.537447
N	0.352588	-2.722467	-0.132372
N	3.153924	1.516730	-1.106756
N	2.091051	0.522454	0.751049
C	-2.787238	0.307325	0.035046
C	-2.546845	-0.841831	-0.702990
C	-3.553433	-0.825250	-1.672523
C	-1.498372	-1.828207	-0.581449
C	-4.538234	2.144818	-0.128725
C	-0.226388	2.106557	-0.029125
C	2.142642	1.350913	-0.275089
C	-0.023198	-4.889828	-1.121798
C	4.212586	0.748699	-0.889377
C	3.152813	-0.252748	0.945630
C	4.275163	-0.183949	0.138597
C	5.231133	1.785349	-2.761579
C	2.028042	-1.158998	2.825836
H	-3.725077	-1.535895	-2.464862
H	0.328129	0.555794	1.206565
H	-5.038038	2.041336	0.830300
H	-5.281505	2.341966	-0.893135
H	-3.837782	2.971994	-0.095009
H	-0.697929	-5.599432	-0.651701
H	0.984982	-5.048385	-0.756983
H	-0.047108	-5.017428	-2.199896
H	5.140947	-0.809286	0.299566
H	6.189438	1.685715	-3.263504
H	5.116057	2.810231	-2.410658
H	4.433034	1.553177	-3.465855
H	1.881496	-0.207141	3.336390
H	2.263196	-1.921876	3.562618
H	1.114107	-1.442123	2.304906
H	1.159432	2.791814	-1.309784

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	1.757860
S1	N8	1.654059
S1	O2	1.446624
S1	O3	1.444654
O4	C22	1.214490
O5	C28	1.425850
O5	C25	1.322157
O6	C29	1.426570
O6	C26	1.321415
N7	C21	1.451917
N7	C17	1.351489
N7	N9	1.320280
N8	C22	1.372070
N8	H31	1.031786
N9	C19	1.318134
N10	C20	1.318468
N10	N12	1.304814
N11	C20	1.339301
N11	N14	1.291183
N12	C24	1.445658
N12	N14	1.300071
N13	C23	1.382073
N13	C22	1.369851
N13	H45	1.011565
N15	C25	1.325855
N15	C23	1.319794
N16	C26	1.328961
N16	C23	1.319835
C17	C18	1.386739
C18	C20	1.444647
C18	C19	1.397673
C19	H30	1.078090
C21	H32	1.086389
C21	H34	1.084431
C21	H33	1.084270
C24	H35	1.086182
C24	H37	1.085886
C24	H36	1.083816
C25	C27	1.389417
C26	C27	1.384090
C27	H38	1.080064
C28	H41	1.089436
C28	H40	1.089390
C28	H39	1.086372
C29	H42	1.090033
C29	H44	1.089406
C29	H43	1.086337

Solvation input


CPCM Dielectric	-0.04551393Eh
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	-1826.99130133	Eh
Nuclear Repulsion	3231.29049201	Eh
Electronic Energy	-5058.28179334	Eh
One Electron Energy	-8928.25491096	Eh
Two Electron Energy	3869.97311762	Eh
Potential Energy	-3647.57465183	Eh
Kinetic Energy	1820.58335049	Eh
Virial Ratio	2.00351972
Dispersion correction	-0.026050299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.31153	-6.96223	2.34930
y	-4.85445	2.88483	-1.96961
z	-5.70315	3.81820	-1.88495
μ [Debye]			9.14752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99130133	Eh
Final Single Point Energy	-1827.01735163
CPCM Dielectric	-0.04551393	Eh
Nuclear Repulsion	3231.29049201	Eh
Dispersion correction	-0.026050299	Eh

Report data

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