azimsulfuron_CONF24_gas

Title:	azimsulfuron_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427347
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_CONF24_gas
S	-1.784049	0.587711	1.606888
O	-1.543089	-0.657486	2.292919
O	-2.324066	1.729186	2.298803
O	-1.042389	2.772566	-0.259414
O	5.523587	1.609978	-1.448606
O	3.426394	-1.312653	1.485781
N	-3.850534	1.013522	-0.184413
N	-0.314009	0.975405	0.931257
N	-4.489575	0.463005	-1.199672
N	-2.142513	-3.129392	-1.186667
N	-0.560144	-1.925751	-0.242759
N	-1.016313	-3.780764	-1.057549
N	1.123097	2.180300	-0.443849
N	-0.064430	-3.086964	-0.497573
N	3.318489	1.897827	-0.942083
N	2.252876	0.404786	0.544154
C	-2.804047	0.256686	0.211275
C	-2.770225	-0.853701	-0.615187
C	-3.858904	-0.659164	-1.473838
C	-1.838238	-1.956532	-0.662897
C	-4.328593	2.285599	0.324422
C	-0.153618	2.024321	0.067137
C	2.276561	1.451432	-0.261848
C	-0.848340	-5.150202	-1.472150
C	4.444384	1.216063	-0.794551
C	3.391071	-0.267086	0.685149
C	4.553042	0.097259	0.022006
C	5.430922	2.758101	-2.276014
C	2.243457	-1.683859	2.185089
H	-4.187592	-1.296211	-2.279157
H	0.450822	0.299671	1.029107
H	-4.748327	2.173095	1.320549
H	-5.101576	2.613504	-0.362223
H	-3.522053	3.010374	0.350805
H	-1.095820	-5.248992	-2.526085
H	-1.496844	-5.798725	-0.887469
H	0.188534	-5.425099	-1.309587
H	5.477274	-0.447666	0.136364
H	5.161230	3.647643	-1.705898
H	4.702011	2.624425	-3.075837
H	6.420289	2.890064	-2.705945
H	1.431738	-1.938124	1.505096
H	1.910732	-0.894601	2.860766
H	2.513321	-2.560195	2.767810
H	1.213713	2.957175	-1.081020

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	1.760031
S1	N8	1.663671
S1	O2	1.441949
S1	O3	1.439906
O4	C22	1.206822
O5	C28	1.418230
O5	C25	1.321982
O6	C29	1.423434
O6	C26	1.317372
N7	C21	1.451080
N7	C17	1.350742
N7	N9	1.319922
N8	C22	1.368449
N8	H31	1.025260
N9	C19	1.316122
N10	C20	1.320045
N10	N12	1.307396
N11	C20	1.345729
N11	N14	1.288052
N12	C24	1.440649
N12	N14	1.304229
N13	C22	1.383993
N13	C23	1.376536
N13	H45	1.008827
N15	C25	1.324465
N15	C23	1.321969
N16	C26	1.329203
N16	C23	1.321237
C17	C18	1.384609
C18	C20	1.444684
C18	C19	1.400124
C19	H30	1.078148
C21	H32	1.086786
C21	H33	1.084669
C21	H34	1.084667
C24	H36	1.087654
C24	H35	1.087099
C24	H37	1.084944
C25	C27	1.389350
C26	C27	1.386608
C27	H38	1.078993
C28	H39	1.090436
C28	H40	1.090366
C28	H41	1.086785
C29	H43	1.090951
C29	H42	1.089004
C29	H44	1.086441

Total SCF energy

	Value	Units
Total Energy	-1826.96567427	Eh
Nuclear Repulsion	3186.42933417	Eh
Electronic Energy	-5013.39500844	Eh
One Electron Energy	-8837.60043007	Eh
Two Electron Energy	3824.20542164	Eh
Potential Energy	-3647.58625312	Eh
Kinetic Energy	1820.62057885	Eh
Virial Ratio	2.00348513
Dispersion correction	-0.025031741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.63219	-7.24570	1.38650
y	-3.38203	2.14846	-1.23357
z	-5.83789	4.49409	-1.34381
μ [Debye]			5.82393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96567427	Eh
Final Single Point Energy	-1826.99070601
Nuclear Repulsion	3186.42933417	Eh
Dispersion correction	-0.025031741	Eh

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