bensulfuron_CONF523_gas

Title:	bensulfuron_CONF523_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427472
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_CONF523_gas
S	0.563339	-0.212600	-1.464706
O	0.896257	1.153797	-1.106977
O	0.179127	-0.549088	-2.812665
O	4.069093	2.186997	-0.107367
O	3.170265	0.462106	0.977189
O	-1.041985	-2.752080	-1.012699
O	-5.995357	-0.446705	3.007998
O	-2.502116	2.489083	2.140915
N	-0.666507	-0.591607	-0.389193
N	-2.525612	-1.760734	0.368559
N	-4.258839	-1.108091	1.686743
N	-2.490007	0.390005	1.248539
C	1.898124	-1.306834	-0.954895
C	3.144329	-0.899790	-1.680679
C	3.952026	0.168980	-1.269431
C	3.458752	-1.567119	-2.858342
C	5.063672	0.517533	-2.031903
C	4.574704	-1.223481	-3.602487
C	5.383165	-0.180337	-3.184100
C	3.667444	0.924610	-0.015495
C	-1.372014	-1.763612	-0.408006
C	-3.107256	-0.774755	1.129840
C	-4.840008	-0.176700	2.427682
C	-3.084422	1.313941	1.995517
C	-4.294244	1.086567	2.630161
C	3.843024	3.012105	1.025288
C	-6.574136	-1.725812	2.802818
C	-1.261425	2.724813	1.488099
H	1.582588	-2.313083	-1.228563
H	1.986979	-1.234140	0.125214
H	2.814128	-2.368101	-3.196466
H	-1.028961	0.173041	0.189681
H	5.691788	1.340475	-1.721923
H	4.805143	-1.764464	-4.510401
H	6.257160	0.098874	-3.756992
H	-3.035087	-2.631244	0.344979
H	-4.779379	1.835723	3.236459
H	2.779544	3.085163	1.254131
H	4.367592	2.643276	1.907305
H	4.224252	3.994359	0.759482
H	-5.933867	-2.524915	3.177280
H	-7.507100	-1.717484	3.360020
H	-6.781653	-1.911659	1.748703
H	-0.979737	3.739546	1.755364
H	-0.484665	2.036860	1.825541
H	-1.347922	2.653712	0.403213

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	1.799696
S1	N9	1.677169
S1	O2	1.451153
S1	O3	1.441470
O4	C26	1.419443
O4	C20	1.327924
O5	C20	1.202713
O6	C21	1.204841
O7	C27	1.418872
O7	C23	1.320795
O8	C28	1.421637
O8	C24	1.319538
N9	C21	1.368097
N9	H32	1.025258
N10	C21	1.390629
N10	C22	1.374777
N10	H36	1.008914
N11	C23	1.324476
N11	C22	1.321892
N12	C24	1.328519
N12	C22	1.323538
C13	C14	1.498491
C13	H29	1.089493
C13	H30	1.086193
C14	C15	1.401345
C14	C16	1.389633
C15	C20	1.491415
C15	C17	1.392340
C16	C18	1.384625
C16	H31	1.082331
C17	C19	1.384434
C17	H33	1.080671
C18	C19	1.384488
C18	H34	1.081699
C19	H35	1.081680
C23	C25	1.390935
C24	C25	1.384970
C25	H37	1.078975
C26	H39	1.090486
C26	H38	1.090273
C26	H40	1.086651
C27	H43	1.090303
C27	H41	1.090290
C27	H42	1.086722
C28	H45	1.091102
C28	H46	1.090649
C28	H44	1.086491

Total SCF energy

	Value	Units
Total Energy	-1764.50714339	Eh
Nuclear Repulsion	2911.87622146	Eh
Electronic Energy	-4676.38336485	Eh
One Electron Energy	-8207.01611174	Eh
Two Electron Energy	3530.63274689	Eh
Potential Energy	-3522.70107969	Eh
Kinetic Energy	1758.19393630	Eh
Virial Ratio	2.00359073
Dispersion correction	-0.023999749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.89997	-3.07460	-0.17463
y	4.94380	-4.54876	0.39504
z	5.94027	-4.71164	1.22863
μ [Debye]			3.31027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50714339	Eh
Final Single Point Energy	-1764.53114314
Nuclear Repulsion	2911.87622146	Eh
Dispersion correction	-0.023999749	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License