bensulfuron_CONF473_gas

Title:	bensulfuron_CONF473_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427498
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_CONF473_gas
S	1.202034	-2.690429	-0.479947
O	0.112575	-3.215565	-1.278060
O	2.083517	-3.561769	0.252169
O	3.127678	1.052511	-0.579077
O	1.277426	2.042252	0.183492
O	2.211071	-1.010139	1.853822
O	-3.496841	-0.011506	-0.505276
O	-3.106709	2.979049	3.028145
N	0.439637	-1.611560	0.543666
N	0.207774	-0.038204	2.229368
N	-1.662576	-0.061983	0.850196
N	-1.450369	1.462219	2.636685
C	2.212859	-1.612899	-1.523374
C	1.360936	-0.607658	-2.234319
C	1.132091	0.691970	-1.764419
C	0.666460	-1.034487	-3.364489
C	0.199560	1.505683	-2.405007
C	-0.224771	-0.205230	-4.022012
C	-0.469913	1.068688	-3.533252
C	1.830143	1.320363	-0.603809
C	1.047794	-0.908820	1.550880
C	-1.022036	0.469698	1.878329
C	-2.834459	0.473541	0.527990
C	-2.624693	1.979016	2.311400
C	-3.386986	1.524811	1.240295
C	3.885333	1.601067	0.497818
C	-2.906735	-1.060452	-1.262200
C	-2.326854	3.474568	4.104656
H	2.695054	-2.296868	-2.225357
H	2.983835	-1.193534	-0.883589
H	0.821696	-2.041252	-3.728531
H	-0.526184	-1.347717	0.311911
H	0.010607	2.496775	-2.015447
H	-0.739469	-0.561009	-4.904508
H	-1.177300	1.720310	-4.028159
H	0.670713	0.479736	2.961071
H	-4.339579	1.960763	0.982071
H	4.911234	1.289109	0.323879
H	3.829887	2.689496	0.506010
H	3.545905	1.210424	1.455594
H	-2.753217	-1.960347	-0.665186
H	-3.613485	-1.280194	-2.057729
H	-1.955839	-0.758496	-1.703332
H	-2.151092	2.711155	4.863047
H	-1.363120	3.854143	3.763983
H	-2.905734	4.287173	4.535630

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	1.808750
S1	N9	1.671224
S1	O2	1.449025
S1	O3	1.439528
O4	C26	1.426414
O4	C20	1.325124
O5	C20	1.202690
O6	C21	1.206339
O7	C27	1.421776
O7	C23	1.319719
O8	C28	1.418657
O8	C24	1.321412
N9	C21	1.370467
N9	H32	1.027684
N10	C21	1.387066
N10	C22	1.376091
N10	H36	1.008942
N11	C23	1.328124
N11	C22	1.322888
N12	C24	1.323604
N12	C22	1.320481
C13	C14	1.497239
C13	H29	1.092294
C13	H30	1.086092
C14	C15	1.400789
C14	C16	1.393472
C15	C20	1.493040
C15	C17	1.393591
C16	C18	1.383581
C16	H31	1.081758
C17	C19	1.382785
C17	H33	1.081538
C18	C19	1.386307
C18	H34	1.081800
C19	H35	1.081638
C23	C25	1.384859
C24	C25	1.390920
C25	H37	1.078966
C26	H39	1.089871
C26	H40	1.088645
C26	H38	1.086299
C27	H43	1.090861
C27	H41	1.090782
C27	H42	1.086577
C28	H45	1.090375
C28	H44	1.090343
C28	H46	1.086815

Total SCF energy

	Value	Units
Total Energy	-1764.50479112	Eh
Nuclear Repulsion	3140.39044768	Eh
Electronic Energy	-4904.89523881	Eh
One Electron Energy	-8663.53607221	Eh
Two Electron Energy	3758.64083341	Eh
Potential Energy	-3522.69700421	Eh
Kinetic Energy	1758.19221309	Eh
Virial Ratio	2.00359038
Dispersion correction	-0.031436954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.76648	1.22933	-0.53716
y	10.68688	-8.82093	1.86595
z	-2.82986	2.14049	-0.68937
μ [Debye]			5.23730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50479112	Eh
Final Single Point Energy	-1764.53622808
Nuclear Repulsion	3140.39044768	Eh
Dispersion correction	-0.031436954	Eh

Report data

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