foramsulfuron_CONF161_gas

Title:	foramsulfuron_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428084
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_CONF161_gas
S	-0.948484	1.253266	-1.330999
O	-1.515633	1.209972	-2.654541
O	-0.470934	2.498554	-0.762794
O	0.229106	0.908319	1.876351
O	-0.652936	-1.626930	-2.054060
O	-6.458679	-2.153810	1.262515
O	5.732089	-2.977841	-0.241026
O	4.280431	1.373997	0.471708
N	0.371701	0.242444	-1.245836
N	-1.077236	2.709887	2.309891
N	-5.080857	-1.575519	-0.477096
N	1.496609	-1.785575	-1.398226
N	3.609270	-2.379644	-0.821918
N	2.874761	-0.165732	-0.459185
C	-2.112615	0.533362	-0.199103
C	-2.005672	0.774686	1.165936
C	-3.136867	-0.228969	-0.724389
C	-4.088780	-0.796126	0.118826
C	-2.971478	0.215064	1.989772
C	-0.836622	1.487392	1.787707
C	-4.003537	-0.562407	1.490473
C	-2.185254	3.540269	1.896141
C	0.016953	3.414968	2.936974
C	0.321223	-1.080402	-1.600384
C	2.709371	-1.411974	-0.866969
C	-6.154302	-2.183691	0.098487
C	4.789066	-2.054289	-0.316130
C	4.063043	0.144696	0.048627
C	5.091634	-0.779490	0.146496
C	5.432692	-4.286973	-0.696806
C	3.209587	2.310101	0.433468
H	-3.184750	-0.386213	-1.794104
H	-2.918050	0.385681	3.057432
H	-4.729888	-0.982253	2.166781
H	-4.981734	-1.715365	-1.469822
H	-2.980928	2.947339	1.455959
H	-1.866314	4.277370	1.155475
H	-2.596769	4.068040	2.757167
H	0.584951	4.000795	2.208250
H	-0.379576	4.097086	3.688803
H	0.692074	2.716991	3.422783
H	1.439383	-2.755298	-1.669842
H	-6.741062	-2.730106	-0.658697
H	6.056182	-0.527499	0.559266
H	5.173546	-4.298564	-1.755969
H	4.612565	-4.734178	-0.134018
H	6.338503	-4.866623	-0.539008
H	3.615441	3.231573	0.842742
H	2.366082	1.980988	1.040459
H	2.867872	2.495565	-0.586031
H	1.202899	0.575244	-0.744312

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	1.776134
S1	N9	1.664903
S1	O3	1.449708
S1	O2	1.440589
O4	C20	1.216125
O5	C24	1.205612
O6	C26	1.203536
O7	C30	1.418168
O7	C27	1.322075
O8	C31	1.422835
O8	C28	1.318118
N9	C24	1.370465
N9	H51	1.026242
N10	C22	1.445139
N10	C23	1.444861
N10	C20	1.350950
N11	C18	1.395275
N11	C26	1.361416
N11	H35	1.007416
N12	C24	1.385521
N12	C25	1.375719
N12	H42	1.008669
N13	C27	1.324234
N13	C25	1.322208
N14	C28	1.329004
N14	C25	1.321651
C15	C16	1.390326
C15	C17	1.380640
C16	C20	1.503738
C16	C19	1.387323
C17	C18	1.392414
C17	H32	1.082270
C18	C21	1.394025
C19	C21	1.385246
C19	H33	1.082526
C21	H34	1.077613
C22	H37	1.092532
C22	H38	1.090529
C22	H36	1.085552
C23	H39	1.094008
C23	H40	1.089847
C23	H41	1.085804
C26	H43	1.102807
C27	C29	1.389490
C28	C29	1.386253
C29	H44	1.078996
C30	H46	1.090565
C30	H45	1.090467
C30	H47	1.086917
C31	H50	1.091121
C31	H49	1.090071
C31	H48	1.086892

Total SCF energy

	Value	Units
Total Energy	-1913.34241657	Eh
Nuclear Repulsion	3487.44939621	Eh
Electronic Energy	-5400.79181278	Eh
One Electron Energy	-9556.93153872	Eh
Two Electron Energy	4156.13972594	Eh
Potential Energy	-3819.79872505	Eh
Kinetic Energy	1906.45630847	Eh
Virial Ratio	2.00361199
Dispersion correction	-0.030244705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.30811	-3.79196	0.51614
y	7.95368	-7.98121	-0.02753
z	12.19138	-11.74685	0.44453
μ [Debye]			1.73285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.34241657	Eh
Final Single Point Energy	-1913.37266128
Nuclear Repulsion	3487.44939621	Eh
Dispersion correction	-0.030244705	Eh

Report data

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