foramsulfuron_CONF157_gas

Title:	foramsulfuron_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428088
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF157_gas
S	-0.955059	1.264736	-1.343016
O	-1.517043	1.222476	-2.668834
O	-0.483464	2.510257	-0.770353
O	0.206503	0.925640	1.872520
O	-0.646657	-1.612560	-2.074100
O	-6.455510	-2.177761	1.224611
O	5.744491	-2.940707	-0.267163
O	4.265820	1.395179	0.484786
N	0.368072	0.257914	-1.255549
N	-1.109407	2.722334	2.296908
N	-5.073968	-1.588952	-0.508453
N	1.503342	-1.763734	-1.417867
N	3.618786	-2.350234	-0.844652
N	2.870714	-0.144010	-0.462931
C	-2.120903	0.539099	-0.216977
C	-2.022915	0.782885	1.148238
C	-3.137898	-0.229797	-0.746818
C	-4.090857	-0.801730	0.091859
C	-2.990619	0.219721	1.967258
C	-0.860397	1.500968	1.775995
C	-4.015179	-0.564747	1.463441
C	-2.216793	3.549071	1.874157
C	-0.022684	3.431113	2.932780
C	0.324511	-1.063369	-1.616831
C	2.713302	-1.387603	-0.882005
C	-6.144929	-2.206076	0.062266
C	4.795890	-2.022390	-0.334554
C	4.056414	0.168733	0.049752
C	5.090105	-0.750281	0.140658
C	5.454250	-4.246994	-0.736853
C	3.189734	2.325539	0.453548
H	-3.179221	-0.388587	-1.816554
H	-2.944355	0.392592	3.034851
H	-4.742911	-0.987520	2.136353
H	-4.967993	-1.730102	-1.500246
H	-2.637761	4.074895	2.731886
H	-3.006432	2.953485	1.426622
H	-1.894050	4.287857	1.136685
H	-0.427765	4.112525	3.680767
H	0.650398	2.735491	3.424866
H	0.549862	4.018192	2.208576
H	1.451296	-2.731846	-1.696260
H	-6.722562	-2.758787	-0.697349
H	6.052488	-0.496572	0.557255
H	4.635987	-4.705135	-0.180529
H	6.363274	-4.822416	-0.583116
H	5.197472	-4.249411	-1.796536
H	2.346489	1.985672	1.054803
H	2.849625	2.519613	-0.564891
H	3.589427	3.244963	0.873327
H	1.196736	0.592364	-0.750937

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	C15	1.775867
S1	N9	1.664937
S1	O3	1.449713
S1	O2	1.440627
O4	C20	1.215975
O5	C24	1.205767
O6	C26	1.203457
O7	C30	1.418180
O7	C27	1.322003
O8	C31	1.422852
O8	C28	1.318057
N9	C24	1.370478
N9	H51	1.026243
N10	C22	1.445170
N10	C23	1.444876
N10	C20	1.350959
N11	C18	1.395206
N11	C26	1.361440
N11	H35	1.007376
N12	C24	1.385547
N12	C25	1.375727
N12	H42	1.008688
N13	C27	1.324106
N13	C25	1.322102
N14	C28	1.329111
N14	C25	1.321713
C15	C16	1.390268
C15	C17	1.380656
C16	C20	1.503719
C16	C19	1.387227
C17	C18	1.392342
C17	H32	1.082246
C18	C21	1.393960
C19	C21	1.385260
C19	H33	1.082488
C21	H34	1.077563
C22	H38	1.092627
C22	H36	1.090598
C22	H37	1.085606
C23	H41	1.094048
C23	H39	1.089907
C23	H40	1.085854
C26	H43	1.102798
C27	C29	1.389478
C28	C29	1.386134
C29	H44	1.078936
C30	H45	1.090387
C30	H47	1.090353
C30	H46	1.086771
C31	H49	1.091126
C31	H48	1.089990
C31	H50	1.086881

Total SCF energy

	Value	Units
Total Energy	-1913.34242427	Eh
Nuclear Repulsion	3486.72370497	Eh
Electronic Energy	-5400.06612924	Eh
One Electron Energy	-9555.47657621	Eh
Two Electron Energy	4155.41044697	Eh
Potential Energy	-3819.80108244	Eh
Kinetic Energy	1906.45865817	Eh
Virial Ratio	2.00361076
Dispersion correction	-0.030225418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22615	-3.70748	0.51868
y	7.96333	-7.99247	-0.02914
z	12.18063	-11.74349	0.43714
μ [Debye]			1.72574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.34242427	Eh
Final Single Point Energy	-1913.37264969
Nuclear Repulsion	3486.72370497	Eh
Dispersion correction	-0.030225418	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License