bensulfuron_CONF509_gas

Title:	bensulfuron_CONF509_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427485
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_CONF509_gas
S	1.562412	-2.029732	-0.620287
O	1.052351	-1.634964	-1.920927
O	1.954280	-3.387669	-0.348846
O	1.798961	0.920639	-3.689925
O	3.615145	-0.122495	-2.916858
O	1.247622	-2.137731	2.410069
O	-2.948239	0.964576	-1.056975
O	-4.795195	0.847752	3.204526
N	0.328452	-1.550379	0.404926
N	-0.797860	-1.182713	2.397927
N	-1.879058	-0.130463	0.632709
N	-2.795250	-0.172960	2.805728
C	2.919195	-0.935024	-0.161029
C	2.487964	0.496539	-0.220387
C	2.287128	1.182772	-1.424220
C	2.182417	1.139675	0.974489
C	1.787726	2.481693	-1.400852
C	1.703362	2.439276	0.992229
C	1.503634	3.112928	-0.200963
C	2.649539	0.567681	-2.733933
C	0.343715	-1.666372	1.766292
C	-1.867811	-0.468560	1.911558
C	-2.912462	0.586560	0.205610
C	-3.829129	0.527113	2.362439
C	-3.952410	0.953849	1.044422
C	2.034227	0.369733	-4.980057
C	-1.849429	0.638811	-1.901526
C	-4.691409	0.415804	4.551845
H	3.726658	-1.177613	-0.850892
H	3.216679	-1.230349	0.844975
H	2.324919	0.608757	1.907773
H	-0.436398	-1.007745	-0.010422
H	1.629170	3.012116	-2.329624
H	1.485666	2.920720	1.936170
H	1.128342	4.127419	-0.201415
H	-0.815855	-1.346964	3.393109
H	-4.796330	1.531606	0.700628
H	1.997873	-0.718958	-4.953035
H	1.236534	0.745608	-5.614907
H	2.997975	0.681970	-5.382961
H	-1.729776	-0.438447	-2.022376
H	-2.083438	1.078604	-2.866860
H	-0.912953	1.060492	-1.533499
H	-5.585917	0.784137	5.047004
H	-4.655844	-0.671338	4.627051
H	-3.808728	0.826934	5.042446

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	1.802821
S1	N9	1.674365
S1	O2	1.451781
S1	O3	1.439178
O4	C26	1.422423
O4	C20	1.327397
O5	C20	1.200916
O6	C21	1.205685
O7	C27	1.423648
O7	C23	1.318445
O8	C28	1.418668
O8	C24	1.321061
N9	C21	1.366384
N9	H32	1.025652
N10	C21	1.391432
N10	C22	1.375269
N10	H36	1.008806
N11	C23	1.328330
N11	C22	1.322834
N12	C24	1.324958
N12	C22	1.321765
C13	C14	1.496281
C13	H30	1.089843
C13	H29	1.089384
C14	C15	1.400166
C14	C16	1.390939
C15	C20	1.491652
C15	C17	1.391813
C16	C18	1.385197
C16	H31	1.083143
C17	C19	1.385243
C17	H33	1.081252
C18	C19	1.384704
C18	H34	1.081760
C19	H35	1.081682
C23	C25	1.385640
C24	C25	1.390852
C25	H37	1.078980
C26	H40	1.090245
C26	H38	1.089633
C26	H39	1.086568
C27	H43	1.090984
C27	H41	1.090599
C27	H42	1.086300
C28	H46	1.090341
C28	H45	1.090320
C28	H44	1.086736

Total SCF energy

	Value	Units
Total Energy	-1764.50727826	Eh
Nuclear Repulsion	3052.28082181	Eh
Electronic Energy	-4816.78810006	Eh
One Electron Energy	-8487.11021946	Eh
Two Electron Energy	3670.32211940	Eh
Potential Energy	-3522.70044549	Eh
Kinetic Energy	1758.19316723	Eh
Virial Ratio	2.00359125
Dispersion correction	-0.028295365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.36200	3.74729	-1.61471
y	11.22400	-8.92166	2.30234
z	-2.36963	2.87329	0.50366
μ [Debye]			7.26159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50727826	Eh
Final Single Point Energy	-1764.53557362
Nuclear Repulsion	3052.28082181	Eh
Dispersion correction	-0.028295365	Eh

Report data

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