azimsulfuron_CONF6_gas

Title:	azimsulfuron_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427321
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_gas
S	-1.915241	0.821613	1.476351
O	-1.706448	-0.302764	2.354596
O	-2.529001	2.034152	1.951798
O	-1.088386	2.696063	-0.666167
O	5.443363	1.136091	-1.558777
O	3.277435	-1.023681	1.934087
N	-3.878328	0.897989	-0.470687
N	-0.406421	1.151461	0.860085
N	-4.407682	0.203167	-1.460832
N	-1.793742	-3.158528	-1.025555
N	-0.435862	-1.808246	0.057758
N	-0.649065	-3.717017	-0.729899
N	1.077713	2.071045	-0.674966
N	0.171693	-2.934964	-0.085892
N	3.256956	1.609118	-1.113245
N	2.158097	0.503726	0.659185
C	-2.814766	0.263362	0.067861
C	-2.651100	-0.920157	-0.633196
C	-3.687565	-0.892037	-1.574640
C	-1.644772	-1.949429	-0.516031
C	-4.458708	2.187820	-0.146621
C	-0.214679	2.020150	-0.180470
C	2.208081	1.355070	-0.349625
C	-0.322723	-5.076233	-1.078616
C	4.359169	0.931377	-0.830096
C	3.271483	-0.168231	0.932317
C	4.437975	0.005756	0.203060
C	5.375352	2.071448	-2.622569
C	2.090922	-1.191049	2.702354
H	-3.917142	-1.629182	-2.327147
H	0.353337	0.503754	1.096976
H	-4.883990	2.185527	0.852911
H	-5.242824	2.356101	-0.876657
H	-3.708744	2.969004	-0.218753
H	-1.035224	-5.757343	-0.619916
H	0.676162	-5.285104	-0.710165
H	-0.350520	-5.199117	-2.158630
H	5.343383	-0.537769	0.424487
H	6.364851	2.076579	-3.072114
H	5.132210	3.073313	-2.267596
H	4.637742	1.780465	-3.371203
H	1.790192	-0.260803	3.186275
H	2.339502	-1.924384	3.464498
H	1.264281	-1.563236	2.098651
H	1.191368	2.703943	-1.452317

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	1.761997
S1	N8	1.662865
S1	O2	1.441920
S1	O3	1.439792
O4	C22	1.206700
O5	C28	1.418158
O5	C25	1.322256
O6	C29	1.423397
O6	C26	1.317336
N7	C21	1.451042
N7	C17	1.350537
N7	N9	1.320371
N8	C22	1.368992
N8	H31	1.026096
N9	C19	1.315672
N10	C20	1.320503
N10	N12	1.307520
N11	C20	1.345596
N11	N14	1.288120
N12	C24	1.440684
N12	N14	1.303839
N13	C22	1.384700
N13	C23	1.377025
N13	H45	1.008837
N15	C25	1.324530
N15	C23	1.322042
N16	C26	1.328817
N16	C23	1.320978
C17	C18	1.385274
C18	C20	1.444238
C18	C19	1.400488
C19	H30	1.078126
C21	H32	1.086248
C21	H34	1.085310
C21	H33	1.084486
C24	H37	1.087338
C24	H35	1.087186
C24	H36	1.084968
C25	C27	1.389387
C26	C27	1.386647
C27	H38	1.078987
C28	H41	1.090501
C28	H40	1.090347
C28	H39	1.086842
C29	H42	1.090860
C29	H44	1.089181
C29	H43	1.086479

Total SCF energy

	Value	Units
Total Energy	-1826.96513185	Eh
Nuclear Repulsion	3206.87881856	Eh
Electronic Energy	-5033.84395041	Eh
One Electron Energy	-8878.49441038	Eh
Two Electron Energy	3844.65045996	Eh
Potential Energy	-3647.58735898	Eh
Kinetic Energy	1820.62222712	Eh
Virial Ratio	2.00348392
Dispersion correction	-0.025478133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.21481	-7.66191	1.55290
y	-4.40988	2.98034	-1.42954
z	-5.63844	4.41222	-1.22622
μ [Debye]			6.20465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96513185	Eh
Final Single Point Energy	-1826.99060999
Nuclear Repulsion	3206.87881856	Eh
Dispersion correction	-0.025478133	Eh

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