bensulfuron_CONF508_octanol

Title:	bensulfuron_CONF508_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427441
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_CONF508_octanol
S	1.422640	-1.825638	-0.560035
O	0.943495	-1.423783	-1.871706
O	1.633749	-3.229115	-0.270059
O	1.960712	1.000027	-3.692641
O	3.618302	-0.317084	-2.991889
O	1.173183	-1.895308	2.435034
O	-3.352992	0.693199	-1.057286
O	-5.118145	0.526132	3.233919
N	0.279720	-1.184613	0.468472
N	-0.882942	-0.964035	2.460509
N	-2.106728	-0.128366	0.669447
N	-2.992944	-0.209770	2.851479
C	2.927897	-0.935671	-0.162499
C	2.739469	0.545477	-0.255965
C	2.621417	1.231247	-1.471663
C	2.618287	1.259122	0.931328
C	2.395355	2.605005	-1.468208
C	2.414421	2.630091	0.928604
C	2.303779	3.305305	-0.275793
C	2.792341	0.536471	-2.778422
C	0.257642	-1.392022	1.819772
C	-2.041331	-0.408941	1.959722
C	-3.243165	0.397494	0.224006
C	-4.122248	0.312430	2.394639
C	-4.318696	0.647161	1.059178
C	2.042582	0.433145	-4.999818
C	-2.253365	0.427151	-1.924821
C	-4.947206	0.183005	4.606347
H	3.676964	-1.330394	-0.849494
H	3.208672	-1.241267	0.844983
H	2.694664	0.733029	1.874933
H	-0.541671	-0.725540	0.048984
H	2.310203	3.142908	-2.402716
H	2.339987	3.165004	1.866101
H	2.145835	4.375329	-0.291860
H	-0.882991	-1.120574	3.460027
H	-5.244542	1.071229	0.698636
H	1.825769	-0.635084	-4.983304
H	1.287322	0.942313	-5.592190
H	3.022320	0.597438	-5.449085
H	-2.012593	-0.635882	-1.957538
H	-2.576489	0.742963	-2.913297
H	-1.368932	1.001202	-1.644815
H	-4.143912	0.756607	5.068776
H	-5.888172	0.432090	5.089872
H	-4.748893	-0.881105	4.735164

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	1.793286
S1	N9	1.665835
S1	O2	1.453117
S1	O3	1.448586
O4	C26	1.427154
O4	C20	1.319957
O5	C20	1.206787
O6	C21	1.212460
O7	C27	1.425685
O7	C23	1.319550
O8	C28	1.424961
O8	C24	1.319799
N9	C21	1.367303
N9	H32	1.030243
N10	C22	1.378689
N10	C21	1.376462
N10	H36	1.011702
N11	C23	1.329073
N11	C22	1.322047
N12	C24	1.325414
N12	C22	1.319268
C13	C14	1.496008
C13	H29	1.090353
C13	H30	1.089607
C14	C15	1.400764
C14	C16	1.390553
C15	C20	1.489815
C15	C17	1.392238
C16	C18	1.386046
C16	H31	1.083050
C17	C19	1.385879
C17	H33	1.081617
C18	C19	1.385181
C18	H34	1.081930
C19	H35	1.081737
C23	C25	1.384418
C24	C25	1.390717
C25	H37	1.080285
C26	H40	1.090284
C26	H38	1.090135
C26	H39	1.086542
C27	H43	1.090944
C27	H41	1.090450
C27	H42	1.086845
C28	H46	1.090070
C28	H44	1.090019
C28	H45	1.086856

Solvation input


CPCM Dielectric	-0.04171590Eh
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	-1764.53579279	Eh
Nuclear Repulsion	3002.84588438	Eh
Electronic Energy	-4767.38167717	Eh
One Electron Energy	-8389.16263270	Eh
Two Electron Energy	3621.78095553	Eh
Potential Energy	-3522.67797921	Eh
Kinetic Energy	1758.14218642	Eh
Virial Ratio	2.00363657
Dispersion correction	-0.026038889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.68658	2.63656	-2.05001
y	10.37105	-7.14214	3.22891
z	-2.65597	3.44610	0.79013
μ [Debye]			9.92693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53579279	Eh
Final Single Point Energy	-1764.56183168
CPCM Dielectric	-0.0417159	Eh
Nuclear Repulsion	3002.84588438	Eh
Dispersion correction	-0.026038889	Eh

Report data

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