azimsulfuron_CONF7_water

Title:	azimsulfuron_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427239
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_CONF7_water
S	-2.075456	0.723244	-1.333080
O	-2.773307	1.870520	-1.864976
O	-1.959870	-0.481558	-2.125751
O	-1.079382	2.812275	0.446231
O	3.027732	-1.176865	-2.141449
O	5.447635	1.083413	1.112235
N	-3.819047	0.925190	0.809306
N	-0.512020	1.138490	-0.976932
N	-4.198076	0.294747	1.905782
N	-1.571192	-3.062351	1.267992
N	-0.280129	-1.621377	0.223932
N	-0.417068	-3.570012	0.929960
N	1.079625	2.162320	0.372117
N	0.364225	-2.738235	0.307348
N	2.039141	0.487914	-0.923448
N	3.259354	1.633063	0.740436
C	-2.788540	0.286658	0.212022
C	-2.494161	-0.829178	0.979673
C	-3.416663	-0.760450	2.027232
C	-1.465774	-1.830475	0.810575
C	-4.512826	2.142845	0.429191
C	-0.228513	2.085700	-0.027139
C	2.169897	1.382793	0.037969
C	-0.040735	-4.935691	1.219451
C	3.105681	-0.256868	-1.194841
C	4.318765	0.890505	0.450103
C	4.307365	-0.098991	-0.525739
C	1.807565	-1.324845	-2.865476
C	5.493623	2.085398	2.125460
H	-3.523888	-1.432491	2.863146
H	0.229045	0.458481	-1.201271
H	-5.229374	2.351788	1.215119
H	-5.046014	2.013178	-0.507394
H	-3.818738	2.972972	0.350594
H	-0.051786	-5.097889	2.293410
H	0.959256	-5.101844	0.834630
H	-0.736868	-5.616310	0.738184
H	5.176170	-0.700006	-0.749438
H	0.988627	-1.629842	-2.214911
H	1.991955	-2.111417	-3.591613
H	1.539606	-0.410136	-3.393973
H	4.793834	1.873921	2.933262
H	5.290262	3.076702	1.722181
H	6.507086	2.059829	2.515584
H	1.252506	2.855008	1.088916

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	1.756826
S1	N8	1.656382
S1	O3	1.446802
S1	O2	1.444352
O4	C22	1.214894
O5	C28	1.426506
O5	C25	1.322323
O6	C29	1.425733
O6	C26	1.322868
N7	C21	1.452068
N7	C17	1.351450
N7	N9	1.320372
N8	C22	1.371018
N8	H31	1.030494
N9	C19	1.318635
N10	C20	1.318280
N10	N12	1.305369
N11	C20	1.339263
N11	N14	1.292100
N12	C24	1.445860
N12	N14	1.299968
N13	C23	1.381307
N13	C22	1.369854
N13	H45	1.011684
N15	C25	1.328857
N15	C23	1.319935
N16	C26	1.325910
N16	C23	1.320232
C17	C18	1.386015
C18	C20	1.445258
C18	C19	1.397538
C19	H30	1.077909
C21	H33	1.085493
C21	H34	1.084918
C21	H32	1.083873
C24	H35	1.086194
C24	H37	1.086030
C24	H36	1.084286
C25	C27	1.384437
C26	C27	1.389784
C27	H38	1.079853
C28	H41	1.089864
C28	H39	1.089457
C28	H40	1.086264
C29	H42	1.089482
C29	H43	1.089345
C29	H44	1.086259

Solvation input


CPCM Dielectric	-0.04525076Eh
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	-1826.99158494	Eh
Nuclear Repulsion	3224.18869186	Eh
Electronic Energy	-5051.18027680	Eh
One Electron Energy	-8914.08042254	Eh
Two Electron Energy	3862.90014573	Eh
Potential Energy	-3647.56389940	Eh
Kinetic Energy	1820.57231446	Eh
Virial Ratio	2.00352596
Dispersion correction	-0.025946518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.58966	-7.20935	2.38031
y	-4.48736	2.59907	-1.88830
z	4.64628	-3.00666	1.63961
μ [Debye]			8.77560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99158494	Eh
Final Single Point Energy	-1827.01753146
CPCM Dielectric	-0.04525076	Eh
Nuclear Repulsion	3224.18869186	Eh
Dispersion correction	-0.025946518	Eh

Report data

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