azimsulfuron_CONF38_gas

Title:	azimsulfuron_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427332
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_CONF38_gas
S	-1.881160	1.228373	-1.119147
O	-2.461731	2.542432	-1.215974
O	-1.709683	0.401672	-2.287886
O	-0.991275	2.375223	1.465612
O	3.251663	-0.544917	-2.157937
O	5.494939	0.443625	1.784924
N	-3.828896	0.790860	0.795344
N	-0.360806	1.325273	-0.452793
N	-4.372212	-0.145887	1.550710
N	-1.854773	-3.306519	0.149643
N	-0.474885	-1.741670	-0.550204
N	-0.730114	-3.788296	-0.311653
N	1.154860	1.713716	1.266569
N	0.103187	-2.878146	-0.733717
N	2.183188	0.575124	-0.480012
N	3.321521	1.085551	1.523837
C	-2.788764	0.310450	0.080267
C	-2.654807	-1.028665	0.408434
C	-3.683712	-1.245869	1.333665
C	-1.679219	-2.007311	-0.011240
C	-4.371938	2.134484	0.865445
C	-0.139716	1.846718	0.793493
C	2.262319	1.093304	0.732565
C	-0.436309	-5.198242	-0.352997
C	3.274901	-0.018628	-0.950600
C	4.401992	0.489658	1.042036
C	4.448713	-0.097250	-0.216421
C	2.058503	-0.448014	-2.928158
C	5.462557	1.037907	3.072157
H	-3.929566	-2.162635	1.845018
H	0.379156	0.755447	-0.877524
H	-3.594004	2.844109	1.128468
H	-5.131574	2.111784	1.639085
H	-4.821823	2.424205	-0.079971
H	-1.170832	-5.712009	-0.968744
H	-0.457261	-5.611171	0.652986
H	0.553363	-5.321013	-0.780364
H	5.336524	-0.577473	-0.597755
H	1.223572	-0.960762	-2.452046
H	2.284252	-0.929783	-3.875571
H	1.782125	0.591048	-3.113234
H	4.716905	0.570254	3.715989
H	5.254387	2.107096	3.020338
H	6.452820	0.881801	3.492160
H	1.289921	2.088862	2.193225

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	1.762079
S1	N8	1.662797
S1	O3	1.441801
S1	O2	1.439857
O4	C22	1.206737
O5	C28	1.423468
O5	C25	1.317263
O6	C29	1.418164
O6	C26	1.322322
N7	C21	1.450908
N7	C17	1.350557
N7	N9	1.320328
N8	C22	1.368946
N8	H31	1.025983
N9	C19	1.315713
N10	C20	1.320850
N10	N12	1.307578
N11	C20	1.345908
N11	N14	1.288186
N12	C24	1.440826
N12	N14	1.304186
N13	C22	1.384708
N13	C23	1.377148
N13	H45	1.008795
N15	C25	1.328846
N15	C23	1.321028
N16	C26	1.324628
N16	C23	1.322150
C17	C18	1.385232
C18	C20	1.444177
C18	C19	1.400670
C19	H30	1.078140
C21	H34	1.086345
C21	H32	1.085325
C21	H33	1.084473
C24	H36	1.087636
C24	H35	1.087486
C24	H37	1.084973
C25	C27	1.386735
C26	C27	1.389373
C27	H38	1.078999
C28	H41	1.091003
C28	H39	1.089359
C28	H40	1.086580
C29	H42	1.090512
C29	H43	1.090498
C29	H44	1.086919

Total SCF energy

	Value	Units
Total Energy	-1826.96515981	Eh
Nuclear Repulsion	3207.21922375	Eh
Electronic Energy	-5034.18438355	Eh
One Electron Energy	-8879.17362346	Eh
Two Electron Energy	3844.98923991	Eh
Potential Energy	-3647.58054340	Eh
Kinetic Energy	1820.61538359	Eh
Virial Ratio	2.00348771
Dispersion correction	-0.025484886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.15215	-7.62458	1.52757
y	-6.07805	4.31860	-1.75946
z	4.09237	-3.33428	0.75809
μ [Debye]			6.22811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96515981	Eh
Final Single Point Energy	-1826.99064469
Nuclear Repulsion	3207.21922375	Eh
Dispersion correction	-0.025484886	Eh

Report data

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