bensulfuron_CONF474_octanol

Title:	bensulfuron_CONF474_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427449
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_CONF474_octanol
S	1.279522	-2.689119	-0.531768
O	0.203952	-3.266422	-1.315930
O	2.213442	-3.551446	0.159046
O	2.940434	1.082381	-0.444628
O	1.063083	2.026177	0.298374
O	2.212358	-1.230514	1.967197
O	-3.304812	0.043175	-0.653980
O	-2.908889	3.065599	2.848643
N	0.485763	-1.704929	0.552316
N	0.232361	-0.190457	2.284606
N	-1.573436	-0.124881	0.824497
N	-1.349734	1.419127	2.590102
C	2.211310	-1.540269	-1.560864
C	1.293515	-0.552033	-2.213549
C	0.975218	0.702901	-1.672772
C	0.630393	-0.963396	-3.368042
C	-0.019725	1.478895	-2.265885
C	-0.325365	-0.166683	-3.976338
C	-0.665515	1.053510	-3.413157
C	1.642264	1.324646	-0.493447
C	1.064857	-1.063690	1.617345
C	-0.953854	0.383611	1.875467
C	-2.672685	0.496973	0.412575
C	-2.457938	2.019077	2.181636
C	-3.178651	1.608043	1.064824
C	3.684842	1.657672	0.632070
C	-2.797744	-1.113583	-1.313515
C	-2.175791	3.530429	3.978064
H	2.704363	-2.176569	-2.299503
H	2.985589	-1.113458	-0.928971
H	0.868492	-1.926994	-3.798868
H	-0.480640	-1.425877	0.321219
H	-0.277111	2.436148	-1.832854
H	-0.815955	-0.509159	-4.877659
H	-1.425724	1.675650	-3.865935
H	0.668911	0.268040	3.073883
H	-4.072829	2.116061	0.734315
H	3.658952	2.745518	0.590482
H	3.319054	1.321818	1.600378
H	4.706677	1.317689	0.498020
H	-2.849318	-1.995161	-0.673136
H	-3.439997	-1.267130	-2.176764
H	-1.775243	-0.969253	-1.660763
H	-2.717355	4.400460	4.340295
H	-2.132608	2.780847	4.768414
H	-1.161890	3.826212	3.708267

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	1.801978
S1	N9	1.665509
S1	O2	1.450875
S1	O3	1.446734
O4	C26	1.429819
O4	C20	1.321484
O5	C20	1.206058
O6	C21	1.211192
O7	C27	1.424849
O7	C23	1.320249
O8	C28	1.424462
O8	C24	1.320403
N9	C21	1.371431
N9	H32	1.032090
N10	C22	1.379875
N10	C21	1.378703
N10	H36	1.011807
N11	C23	1.328432
N11	C22	1.321735
N12	C24	1.324727
N12	C22	1.318984
C13	C14	1.498318
C13	H29	1.092505
C13	H30	1.086722
C14	C15	1.403072
C14	C16	1.393486
C15	C20	1.490746
C15	C17	1.394224
C16	C18	1.385009
C16	H31	1.082046
C17	C19	1.383557
C17	H33	1.081710
C18	C19	1.386270
C18	H34	1.081826
C19	H35	1.081658
C23	C25	1.384163
C24	C25	1.391275
C25	H37	1.080219
C26	H38	1.088948
C26	H39	1.088218
C26	H40	1.085221
C27	H41	1.090837
C27	H43	1.089459
C27	H42	1.086860
C28	H45	1.090134
C28	H46	1.090079
C28	H44	1.086948

Solvation input


CPCM Dielectric	-0.04074067Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.52917674	Eh
Nuclear Repulsion	3170.70046815	Eh
Electronic Energy	-4935.22964489	Eh
One Electron Energy	-8724.95207722	Eh
Two Electron Energy	3789.72243233	Eh
Potential Energy	-3522.67383809	Eh
Kinetic Energy	1758.14466136	Eh
Virial Ratio	2.00363139
Dispersion correction	-0.032805383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17846	1.28444	-0.89402
y	11.08771	-8.50401	2.58370
z	-2.70862	1.59260	-1.11602
μ [Debye]			7.50596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52917674	Eh
Final Single Point Energy	-1764.56198212
CPCM Dielectric	-0.04074067	Eh
Nuclear Repulsion	3170.70046815	Eh
Dispersion correction	-0.032805383	Eh

Report data

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