cinosulfuron_CONF105_octanol

Title:	cinosulfuron_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426822
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF105_octanol
S	-2.316659	-1.566937	-0.267140
O	-1.452197	0.851797	1.149055
O	-2.138723	-2.129045	1.059095
O	-2.954144	-2.363903	-1.294658
O	1.403509	1.592633	1.103756
O	-1.290629	-0.000231	-2.591924
O	2.776550	-2.128771	1.705645
O	5.209460	0.648862	-0.750777
N	-0.764424	-1.200865	-0.738056
N	0.858757	-0.016656	-1.894379
N	3.044042	0.340385	-1.373412
N	1.766180	-1.143668	-0.076799
N	4.010510	-0.741432	0.488552
C	-3.169310	-0.028323	-0.164848
C	-2.662370	1.021792	0.615383
C	-4.399908	0.074285	-0.797350
C	-3.437121	2.170833	0.756741
C	-0.879502	1.889081	1.936719
C	-5.158185	1.222441	-0.650491
C	-4.671134	2.259082	0.130345
C	0.559761	1.529526	2.225053
C	-0.469226	-0.391659	-1.794327
C	1.918723	-0.289790	-1.077631
C	1.788157	2.898192	0.750320
C	2.840625	-1.317255	0.677895
C	4.047407	0.073555	-0.553839
C	1.549405	-2.803011	1.982339
C	5.358626	1.552570	-1.844284
H	-4.769703	-0.741101	-1.402972
H	-3.095775	3.002621	1.356430
H	-0.004400	-1.422958	-0.081579
H	-1.421778	1.985218	2.882442
H	-0.942172	2.848953	1.415458
H	-6.118560	1.302166	-1.139890
H	-5.256485	3.160090	0.258187
H	0.911266	2.194101	3.025071
H	0.610939	0.510254	2.615417
H	1.056405	0.614619	-2.660484
H	2.463114	2.826901	-0.101893
H	0.945886	3.531174	0.449563
H	2.317463	3.404473	1.566378
H	1.752312	-3.440135	2.838525
H	1.231579	-3.423244	1.144626
H	0.756224	-2.102137	2.246220
H	6.392391	1.885017	-1.808858
H	4.700691	2.415793	-1.744173
H	5.169240	1.063848	-2.799415

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	C14	1.762047
S1	N9	1.662890
S1	O3	1.451388
S1	O4	1.448218
O2	C18	1.422797
O2	C15	1.333500
O5	C24	1.406185
O5	C21	1.404706
O6	C22	1.209992
O7	C27	1.427251
O7	C25	1.311081
O8	C28	1.426428
O8	C26	1.311537
N9	C22	1.362962
N9	H31	1.028554
N10	C22	1.383538
N10	C23	1.365726
N10	H38	1.012171
N11	C23	1.323235
N11	C26	1.322739
N12	C25	1.324435
N12	C23	1.324402
N13	C26	1.323686
N13	C25	1.317594
C14	C15	1.403029
C14	C16	1.387429
C15	C17	1.393024
C16	C19	1.383768
C16	H29	1.080917
C17	C20	1.386704
C17	H30	1.080748
C18	C21	1.511256
C18	H32	1.094394
C18	H33	1.094073
C19	C20	1.386199
C19	H34	1.080827
C20	H35	1.082033
C21	H36	1.097836
C21	H37	1.092666
C24	H41	1.096556
C24	H40	1.095692
C24	H39	1.089457
C27	H44	1.090868
C27	H43	1.089709
C27	H42	1.086348
C28	H46	1.089979
C28	H47	1.089491
C28	H45	1.086483

Solvation input


CPCM Dielectric	-0.04870876Eh
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	-1781.75067543	Eh
Nuclear Repulsion	3162.77895455	Eh
Electronic Energy	-4944.52962998	Eh
One Electron Energy	-8732.62964473	Eh
Two Electron Energy	3788.10001475	Eh
Potential Energy	-3557.06528348	Eh
Kinetic Energy	1775.31460804	Eh
Virial Ratio	2.00362531
Dispersion correction	-0.029192246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.39199	-5.54349	0.84851
y	18.69161	-14.89246	3.79915
z	8.35110	-7.37460	0.97651
μ [Debye]			10.20116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75067543	Eh
Final Single Point Energy	-1781.77986768
CPCM Dielectric	-0.04870876	Eh
Nuclear Repulsion	3162.77895455	Eh
Dispersion correction	-0.029192246	Eh

Report data

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