bensulfuron_CONF518_gas

Title:	bensulfuron_CONF518_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427477
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF518_gas
S	1.752333	-2.431359	0.788356
O	2.029838	-3.763132	0.320788
O	1.737644	-2.112436	2.201843
O	0.213928	1.694183	-1.673694
O	1.603519	0.072002	-2.298033
O	0.163714	-2.876910	-1.815317
O	-1.634356	1.412322	2.403741
O	-4.487657	1.991546	-1.215479
N	0.256682	-1.907183	0.259849
N	-1.424269	-1.377906	-1.249435
N	-1.536633	-0.007412	0.622022
N	-2.967282	0.292228	-1.229322
C	2.881878	-1.290187	-0.044872
C	2.695108	0.109862	0.458967
C	1.876401	1.079548	-0.142994
C	3.329010	0.431557	1.656885
C	1.719353	2.322978	0.472884
C	3.183554	1.673179	2.248403
C	2.368321	2.623589	1.656147
C	1.236596	0.865115	-1.472628
C	-0.272668	-2.125687	-0.988967
C	-1.993198	-0.323188	-0.578825
C	-2.076127	1.050815	1.215479
C	-3.508525	1.334223	-0.617024
C	-3.094385	1.786559	0.630313
C	-0.368800	1.692285	-2.971507
C	-0.598043	0.649540	3.011473
C	-4.932237	1.536416	-2.482720
H	2.737820	-1.417497	-1.114417
H	3.875710	-1.664060	0.211089
H	3.950268	-0.312803	2.136586
H	-0.220819	-1.218264	0.852226
H	1.089825	3.071478	0.014910
H	3.699865	1.892534	3.173341
H	2.239791	3.597422	2.108819
H	-1.827818	-1.570417	-2.153752
H	-3.539882	2.642808	1.112504
H	0.359303	1.974177	-3.732479
H	-0.783673	0.718893	-3.227861
H	-1.166968	2.428225	-2.938416
H	-0.896533	-0.387000	3.172202
H	0.320846	0.669229	2.425346
H	-0.414457	1.120609	3.972970
H	-5.733240	2.211286	-2.772397
H	-4.138192	1.573892	-3.229571
H	-5.314794	0.516496	-2.436641

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	C13	1.808982
S1	N9	1.670644
S1	O3	1.449094
S1	O2	1.438488
O4	C26	1.422636
O4	C20	1.331777
O5	C20	1.202062
O6	C21	1.199008
O7	C27	1.423067
O7	C23	1.318262
O8	C28	1.417990
O8	C24	1.322468
N9	C21	1.373862
N9	H32	1.026415
N10	C21	1.397571
N10	C22	1.373255
N10	H36	1.008812
N11	C23	1.327814
N11	C22	1.322951
N12	C24	1.324238
N12	C22	1.323149
C13	C14	1.499625
C13	H30	1.092245
C13	H29	1.086686
C14	C15	1.404610
C14	C16	1.392956
C15	C20	1.491060
C15	C17	1.396455
C16	C18	1.382995
C16	H31	1.081733
C17	C19	1.382620
C17	H33	1.079953
C18	C19	1.385154
C18	H34	1.081760
C19	H35	1.081565
C23	C25	1.385853
C24	C25	1.389953
C25	H37	1.078952
C26	H38	1.090264
C26	H39	1.088728
C26	H40	1.086174
C27	H41	1.090571
C27	H42	1.090087
C27	H43	1.086318
C28	H45	1.090733
C28	H46	1.090280
C28	H44	1.086724

Total SCF energy

	Value	Units
Total Energy	-1764.50175702	Eh
Nuclear Repulsion	3176.57086085	Eh
Electronic Energy	-4941.07261786	Eh
One Electron Energy	-8735.44550232	Eh
Two Electron Energy	3794.37288445	Eh
Potential Energy	-3522.69449763	Eh
Kinetic Energy	1758.19274061	Eh
Virial Ratio	2.00358835
Dispersion correction	-0.033315807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.25984	4.21731	-1.04253
y	14.87515	-11.94127	2.93388
z	-2.00190	2.02189	0.01999
μ [Debye]			7.91432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50175702	Eh
Final Single Point Energy	-1764.53507283
Nuclear Repulsion	3176.57086085	Eh
Dispersion correction	-0.033315807	Eh

Report data

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