azimsulfuron_CONF40_gas

Title:	azimsulfuron_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427329
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_CONF40_gas
S	-2.026239	0.705092	-1.290655
O	-2.708341	1.889227	-1.744254
O	-1.858124	-0.435759	-2.156121
O	-1.081922	2.655303	0.733499
O	5.546597	1.301134	1.102342
O	3.153606	-1.013655	-2.133689
N	-3.829997	0.785540	0.804103
N	-0.483861	1.087340	-0.803837
N	-4.260767	0.105677	1.850812
N	-1.594223	-3.192950	1.320467
N	-0.376380	-1.861754	0.061451
N	-0.465617	-3.737174	0.947442
N	1.095750	2.093693	0.573124
N	0.272341	-2.966050	0.198243
N	3.317494	1.703649	0.834413
N	2.104644	0.520575	-0.808649
C	-2.796221	0.162203	0.198518
C	-2.545803	-0.996876	0.914596
C	-3.504795	-0.967699	1.935064
C	-1.525019	-2.004996	0.747918
C	-4.467341	2.051998	0.495553
C	-0.231666	1.991381	0.192840
C	2.215377	1.400372	0.170469
C	-0.069773	-5.069172	1.327262
C	4.410887	1.048067	0.474608
C	3.209474	-0.129203	-1.159240
C	4.428396	0.097029	-0.538168
C	5.541911	2.259294	2.147838
C	1.909183	-1.238600	-2.787477
H	-3.654113	-1.689171	2.722163
H	0.275410	0.461473	-1.094982
H	-4.975217	2.010929	-0.463751
H	-3.733331	2.851224	0.482085
H	-5.191013	2.224310	1.284688
H	-0.795046	-5.790961	0.959668
H	-0.006015	-5.142176	2.410275
H	0.902087	-5.267130	0.887422
H	5.327019	-0.428218	-0.822415
H	6.562708	2.292581	2.519303
H	4.869804	1.972606	2.957215
H	5.252769	3.248148	1.790786
H	1.146032	-1.599295	-2.099059
H	2.108118	-2.000487	-3.536059
H	1.547083	-0.336797	-3.283262
H	1.254898	2.749954	1.322575

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	1.762168
S1	N8	1.661937
S1	O3	1.441817
S1	O2	1.439858
O4	C22	1.206665
O5	C28	1.418152
O5	C25	1.322093
O6	C29	1.423597
O6	C26	1.317166
N7	C21	1.450974
N7	C17	1.350546
N7	N9	1.320370
N8	C22	1.369035
N8	H31	1.026142
N9	C19	1.315571
N10	C20	1.320544
N10	N12	1.307317
N11	C20	1.345781
N11	N14	1.288030
N12	C24	1.440547
N12	N14	1.304037
N13	C22	1.384600
N13	C23	1.377095
N13	H45	1.008803
N15	C25	1.324672
N15	C23	1.321915
N16	C26	1.328825
N16	C23	1.320976
C17	C18	1.385258
C18	C20	1.444329
C18	C19	1.400668
C19	H30	1.078120
C21	H32	1.086227
C21	H33	1.085225
C21	H34	1.084494
C24	H36	1.087342
C24	H35	1.087256
C24	H37	1.084969
C25	C27	1.389423
C26	C27	1.386608
C27	H38	1.078983
C28	H40	1.090417
C28	H41	1.090377
C28	H39	1.086794
C29	H44	1.090948
C29	H42	1.089229
C29	H43	1.086472

Total SCF energy

	Value	Units
Total Energy	-1826.96513332	Eh
Nuclear Repulsion	3205.82402575	Eh
Electronic Energy	-5032.78915907	Eh
One Electron Energy	-8876.38179785	Eh
Two Electron Energy	3843.59263879	Eh
Potential Energy	-3647.58919085	Eh
Kinetic Energy	1820.62405753	Eh
Virial Ratio	2.00348291
Dispersion correction	-0.025445980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.77527	-8.07545	1.69982
y	-3.98267	2.64036	-1.34231
z	5.06999	-3.92062	1.14937
μ [Debye]			6.23246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96513332	Eh
Final Single Point Energy	-1826.9905793
Nuclear Repulsion	3205.82402575	Eh
Dispersion correction	-0.025445980	Eh

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