azimsulfuron_CONF17_water

Title:	azimsulfuron_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427270
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_CONF17_water
S	-1.833438	0.659742	1.540374
O	-1.625664	-0.564529	2.282361
O	-2.406540	1.808631	2.203466
O	-1.067188	2.785383	-0.318194
O	5.463798	1.366250	-1.527799
O	3.327496	-1.233105	1.669123
N	-3.869727	0.982769	-0.306342
N	-0.340463	1.045150	0.942771
N	-4.448579	0.386722	-1.332470
N	-1.972627	-3.121718	-1.123764
N	-0.448662	-1.795742	-0.254517
N	-0.822135	-3.714630	-0.957811
N	1.097680	2.174604	-0.490355
N	0.095635	-2.952300	-0.442127
N	3.276083	1.780809	-1.008088
N	2.196374	0.452429	0.616343
C	-2.799403	0.279161	0.124870
C	-2.690957	-0.843085	-0.680993
C	-3.757514	-0.709740	-1.574305
C	-1.716501	-1.910221	-0.671454
C	-4.431707	2.228788	0.183938
C	-0.164608	2.049934	0.028131
C	2.237741	1.426208	-0.274513
C	-0.587492	-5.098098	-1.306570
C	4.382355	1.073034	-0.825572
C	3.313151	-0.247401	0.788244
C	4.470201	0.020842	0.078022
C	5.410211	2.434720	-2.470594
C	2.148873	-1.500969	2.427733
H	-4.031726	-1.366382	-2.383981
H	0.431386	0.375195	1.074499
H	-3.679708	3.009692	0.205242
H	-4.863052	2.100781	1.172363
H	-5.216621	2.510979	-0.508486
H	-0.755651	-5.241124	-2.369925
H	-1.257992	-5.736588	-0.738881
H	0.440903	-5.339709	-1.063039
H	5.377814	-0.547602	0.217310
H	4.676453	2.245045	-3.253207
H	6.400660	2.482120	-2.914230
H	5.187802	3.386577	-1.989772
H	2.405061	-2.327387	3.084557
H	1.319554	-1.801454	1.788456
H	1.856970	-0.643964	3.034764
H	1.190872	2.910866	-1.177772

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	1.755443
S1	N8	1.653676
S1	O2	1.446566
S1	O3	1.445020
O4	C22	1.214692
O5	C28	1.425960
O5	C25	1.322353
O6	C29	1.427022
O6	C26	1.322031
N7	C21	1.452157
N7	C17	1.351518
N7	N9	1.320333
N8	C22	1.370066
N8	H31	1.030506
N9	C19	1.318440
N10	C20	1.318298
N10	N12	1.304882
N11	C20	1.339536
N11	N14	1.291930
N12	C24	1.445916
N12	N14	1.299761
N13	C23	1.380733
N13	C22	1.370307
N13	H45	1.011587
N15	C25	1.325932
N15	C23	1.319859
N16	C26	1.329099
N16	C23	1.320447
C17	C18	1.385861
C18	C20	1.445142
C18	C19	1.397616
C19	H30	1.077936
C21	H33	1.086015
C21	H32	1.084328
C21	H34	1.084054
C24	H36	1.086053
C24	H35	1.086028
C24	H37	1.084103
C25	C27	1.389715
C26	C27	1.383884
C27	H38	1.079950
C28	H39	1.089431
C28	H41	1.089352
C28	H40	1.086301
C29	H44	1.090024
C29	H43	1.089374
C29	H42	1.086286

Solvation input


CPCM Dielectric	-0.04512407Eh
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	-1826.99257812	Eh
Nuclear Repulsion	3201.08430422	Eh
Electronic Energy	-5028.07688234	Eh
One Electron Energy	-8867.86044304	Eh
Two Electron Energy	3839.78356069	Eh
Potential Energy	-3647.56630231	Eh
Kinetic Energy	1820.57372419	Eh
Virial Ratio	2.00352573
Dispersion correction	-0.025372414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.74975	-6.68617	2.06359
y	-3.98622	2.21651	-1.76971
z	-5.51375	3.61585	-1.89790
μ [Debye]			8.42724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99257812	Eh
Final Single Point Energy	-1827.01795053
CPCM Dielectric	-0.04512407	Eh
Nuclear Repulsion	3201.08430422	Eh
Dispersion correction	-0.025372414	Eh

Report data

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