bensulfuron_CONF469_octanol

Title:	bensulfuron_CONF469_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427454
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_CONF469_octanol
S	1.747571	-2.075056	-0.708678
O	1.438518	-1.673556	-2.070070
O	2.402762	-3.340517	-0.463530
O	3.188369	0.735893	-2.303214
O	1.273520	1.457044	-3.184782
O	0.922019	-2.745130	2.107146
O	-2.572222	0.873084	-1.639661
O	-3.949150	1.836249	2.683703
N	0.257421	-2.027337	0.049006
N	-0.984130	-1.545667	1.952465
N	-1.793889	-0.368301	0.115257
N	-2.485675	0.124021	2.315573
C	2.688798	-0.768411	0.107452
C	1.866274	0.477440	0.249071
C	1.458772	1.289864	-0.821209
C	1.384252	0.768533	1.522573
C	0.551491	2.321768	-0.592847
C	0.508806	1.819987	1.746158
C	0.077009	2.591006	0.680202
C	1.938372	1.151067	-2.225766
C	0.126105	-2.153668	1.411355
C	-1.791869	-0.557278	1.423383
C	-2.544352	0.628902	-0.344165
C	-3.236996	1.108145	1.843016
C	-3.308274	1.425495	0.492162
C	3.730036	0.514263	-3.604788
C	-1.879091	0.000479	-2.528057
C	-3.869440	1.552804	4.077113
H	3.597796	-0.659379	-0.482492
H	2.975102	-1.162810	1.082283
H	1.701234	0.158472	2.359648
H	-0.458669	-1.446911	-0.414083
H	0.224004	2.934289	-1.421842
H	0.159944	2.023201	2.749847
H	-0.619637	3.403210	0.835947
H	-1.060504	-1.652916	2.955854
H	-3.918284	2.234981	0.118673
H	3.129323	-0.194965	-4.173554
H	3.815535	1.446894	-4.161971
H	4.721131	0.099220	-3.446786
H	-2.245000	-1.023863	-2.449621
H	-2.084802	0.374617	-3.527565
H	-0.803306	0.018892	-2.364414
H	-2.855136	1.677816	4.457336
H	-4.523325	2.273930	4.560619
H	-4.215883	0.544976	4.306337

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	1.805352
S1	N9	1.672396
S1	O2	1.452620
S1	O3	1.445948
O4	C26	1.427101
O4	C20	1.319417
O5	C20	1.206384
O6	C21	1.211376
O7	C27	1.425173
O7	C23	1.318602
O8	C28	1.424179
O8	C24	1.320626
N9	C21	1.374481
N9	H32	1.031567
N10	C22	1.381768
N10	C21	1.376622
N10	H36	1.011991
N11	C23	1.329916
N11	C22	1.321707
N12	C24	1.325252
N12	C22	1.319673
C13	C14	1.499582
C13	H30	1.089870
C13	H29	1.089128
C14	C15	1.404133
C14	C16	1.392439
C15	C20	1.490658
C15	C17	1.392887
C16	C18	1.386345
C16	H31	1.083211
C17	C19	1.385018
C17	H33	1.081509
C18	C19	1.384623
C18	H34	1.081847
C19	H35	1.081317
C23	C25	1.384767
C24	C25	1.389460
C25	H37	1.080219
C26	H39	1.089754
C26	H38	1.089658
C26	H40	1.086045
C27	H41	1.090559
C27	H43	1.088316
C27	H42	1.086882
C28	H44	1.090417
C28	H46	1.090084
C28	H45	1.086907

Solvation input


CPCM Dielectric	-0.04206848Eh
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	-1764.52901803	Eh
Nuclear Repulsion	3182.61651507	Eh
Electronic Energy	-4947.14553310	Eh
One Electron Energy	-8748.05761871	Eh
Two Electron Energy	3800.91208562	Eh
Potential Energy	-3522.67858163	Eh
Kinetic Energy	1758.14956360	Eh
Virial Ratio	2.00362850
Dispersion correction	-0.034166515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30746	1.16489	-1.14257
y	10.71038	-8.02151	2.68887
z	0.74318	0.99472	1.73790
μ [Debye]			8.64053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52901803	Eh
Final Single Point Energy	-1764.56318454
CPCM Dielectric	-0.04206848	Eh
Nuclear Repulsion	3182.61651507	Eh
Dispersion correction	-0.034166515	Eh

Report data

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