azimsulfuron_CONF16_gas

Title:	azimsulfuron_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427356
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_CONF16_gas
S	-1.939316	0.923193	1.382478
O	-1.736688	-0.120240	2.356604
O	-2.564180	2.168403	1.745905
O	-1.100238	2.611156	-0.903080
O	5.450492	1.028999	-1.597249
O	3.262676	-0.839457	2.046606
N	-3.875553	0.823330	-0.590061
N	-0.424809	1.207901	0.756246
N	-4.387902	0.044646	-1.525140
N	-1.750826	-3.242788	-0.812973
N	-0.435613	-1.818307	0.226877
N	-0.610261	-3.771596	-0.454348
N	1.068698	2.001117	-0.840390
N	0.185472	-2.945144	0.165448
N	3.256170	1.521804	-1.215964
N	2.146388	0.563651	0.633726
C	-2.817550	0.241882	0.015377
C	-2.637918	-0.995093	-0.581732
C	-3.661000	-1.051784	-1.536708
C	-1.626622	-2.004490	-0.371396
C	-4.464556	2.133277	-0.384504
C	-0.227131	1.985260	-0.353259
C	2.200998	1.325201	-0.444070
C	-0.260415	-5.143596	-0.720120
C	4.359906	0.879108	-0.864881
C	3.261390	-0.073856	0.974624
C	4.433936	0.045260	0.244081
C	5.391712	1.878408	-2.731305
C	2.070170	-0.946351	2.816474
H	-3.876028	-1.850825	-2.227749
H	0.335601	0.588622	1.056978
H	-4.921681	2.206745	0.598308
H	-5.224858	2.244630	-1.149871
H	-3.711825	2.907419	-0.492545
H	-0.970038	-5.808646	-0.234079
H	0.735750	-5.316967	-0.326708
H	-0.270536	-5.326916	-1.791823
H	5.340792	-0.470197	0.520054
H	5.149570	2.905448	-2.456501
H	4.657970	1.532459	-3.459938
H	6.384055	1.846234	-3.173290
H	1.764057	0.019903	3.219968
H	2.313629	-1.614078	3.638222
H	1.249047	-1.368765	2.238937
H	1.184215	2.566479	-1.667860

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	1.761943
S1	N8	1.663417
S1	O2	1.441781
S1	O3	1.439820
O4	C22	1.206799
O5	C28	1.418109
O5	C25	1.322198
O6	C29	1.423444
O6	C26	1.317305
N7	C21	1.450910
N7	C17	1.350558
N7	N9	1.320312
N8	C22	1.369074
N8	H31	1.025753
N9	C19	1.315553
N10	C20	1.320530
N10	N12	1.307340
N11	C20	1.345770
N11	N14	1.288131
N12	C24	1.440629
N12	N14	1.303979
N13	C22	1.384457
N13	C23	1.376966
N13	H45	1.008804
N15	C25	1.324594
N15	C23	1.322067
N16	C26	1.328855
N16	C23	1.320827
C17	C18	1.385249
C18	C20	1.444245
C18	C19	1.400675
C19	H30	1.078073
C21	H32	1.086407
C21	H34	1.085160
C21	H33	1.084548
C24	H37	1.087316
C24	H35	1.087241
C24	H36	1.084977
C25	C27	1.389453
C26	C27	1.386631
C27	H38	1.079002
C28	H40	1.090396
C28	H39	1.090395
C28	H41	1.086798
C29	H42	1.090944
C29	H44	1.089140
C29	H43	1.086463

Total SCF energy

	Value	Units
Total Energy	-1826.96512958	Eh
Nuclear Repulsion	3206.81676938	Eh
Electronic Energy	-5033.78189896	Eh
One Electron Energy	-8878.36514861	Eh
Two Electron Energy	3844.58324965	Eh
Potential Energy	-3647.58750140	Eh
Kinetic Energy	1820.62237182	Eh
Virial Ratio	2.00348384
Dispersion correction	-0.025461192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.38671	-7.79382	1.59289
y	-4.71883	3.21775	-1.50108
z	-5.30551	4.18954	-1.11597
μ [Debye]			6.24473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96512958	Eh
Final Single Point Energy	-1826.99059077
Nuclear Repulsion	3206.81676938	Eh
Dispersion correction	-0.025461192	Eh

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