azimsulfuron_CONF9_gas

Title:	azimsulfuron_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427318
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_gas
S	-2.040782	0.720713	-1.340900
O	-2.702707	1.902038	-1.830489
O	-1.896133	-0.450847	-2.169100
O	-1.052068	2.716275	0.618211
O	3.109435	-1.109506	-2.155579
O	5.567461	1.309143	0.952779
N	-3.833371	0.902333	0.757222
N	-0.489902	1.091277	-0.872948
N	-4.275045	0.262133	1.824151
N	-1.696583	-3.121171	1.350002
N	-0.434751	-1.831161	0.091231
N	-0.577975	-3.696017	0.992312
N	1.114696	2.113354	0.462803
N	0.185318	-2.949560	0.243182
N	2.090431	0.480674	-0.873344
N	3.336879	1.716219	0.704795
C	-2.816402	0.238811	0.165984
C	-2.589374	-0.905030	0.913590
C	-3.543297	-0.825546	1.935929
C	-1.593027	-1.940464	0.768098
C	-4.444236	2.173044	0.414082
C	-0.216445	2.021471	0.093821
C	2.222542	1.396157	0.069641
C	-0.220516	-5.036319	1.381170
C	3.185312	-0.190040	-1.215406
C	4.420120	1.039495	0.353670
C	4.415098	0.049727	-0.621390
C	1.855230	-1.347694	-2.785052
C	5.587986	2.315863	1.951334
H	-3.705926	-1.520943	2.743573
H	0.254328	0.438624	-1.142863
H	-4.957059	2.115205	-0.541792
H	-3.693064	2.955341	0.374612
H	-5.160622	2.384022	1.200526
H	-0.957322	-5.741198	1.003726
H	-0.175138	-5.108449	2.465118
H	0.752827	-5.258683	0.956561
H	5.305489	-0.492590	-0.899383
H	1.489169	-0.459289	-3.301589
H	1.100898	-1.684566	-2.075253
H	2.040444	-2.131824	-3.513951
H	5.294435	3.287774	1.553642
H	6.616562	2.362662	2.299131
H	4.932396	2.070983	2.787566
H	1.289784	2.794268	1.186304

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	1.761963
S1	N8	1.661784
S1	O3	1.442010
S1	O2	1.439920
O4	C22	1.206650
O5	C28	1.423376
O5	C25	1.317232
O6	C29	1.418104
O6	C26	1.322132
N7	C21	1.451071
N7	C17	1.350574
N7	N9	1.320329
N8	C22	1.369190
N8	H31	1.026006
N9	C19	1.315673
N10	C20	1.320381
N10	N12	1.307545
N11	C20	1.345994
N11	N14	1.287785
N12	C24	1.440624
N12	N14	1.304228
N13	C22	1.384387
N13	C23	1.377051
N13	H45	1.008838
N15	C25	1.328769
N15	C23	1.320902
N16	C26	1.324634
N16	C23	1.321971
C17	C18	1.385218
C18	C20	1.444299
C18	C19	1.400523
C19	H30	1.078107
C21	H32	1.086291
C21	H33	1.085268
C21	H34	1.084534
C24	H36	1.087293
C24	H35	1.087291
C24	H37	1.084959
C25	C27	1.386621
C26	C27	1.389391
C27	H38	1.078974
C28	H39	1.090905
C28	H40	1.089180
C28	H41	1.086489
C29	H44	1.090435
C29	H42	1.090386
C29	H43	1.086794

Total SCF energy

	Value	Units
Total Energy	-1826.96523864	Eh
Nuclear Repulsion	3203.83625354	Eh
Electronic Energy	-5030.80149218	Eh
One Electron Energy	-8872.40996761	Eh
Two Electron Energy	3841.60847543	Eh
Potential Energy	-3647.58818936	Eh
Kinetic Energy	1820.62295072	Eh
Virial Ratio	2.00348358
Dispersion correction	-0.025414687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.69865	-8.03111	1.66753
y	-3.95163	2.61631	-1.33531
z	4.93815	-3.78796	1.15019
μ [Debye]			6.16702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96523864	Eh
Final Single Point Energy	-1826.99065332
Nuclear Repulsion	3203.83625354	Eh
Dispersion correction	-0.025414687	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License