cinosulfuron_CONF308_octanol

Title:	cinosulfuron_CONF308_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426776
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_CONF308_octanol
S	-2.266930	-1.565717	-0.089624
O	-1.562555	1.019938	1.046925
O	-2.009203	-1.864819	1.305396
O	-2.900494	-2.565570	-0.922804
O	1.010621	2.829002	2.823084
O	-1.423056	-0.608384	-2.778584
O	3.005883	-1.543228	1.589329
O	5.209694	0.135200	-1.947738
N	-0.754386	-1.215679	-0.696219
N	0.771698	-0.450730	-2.272634
N	3.020902	-0.153561	-2.117183
N	1.828273	-1.002195	-0.277591
N	4.153667	-0.716619	-0.123487
C	-3.168517	-0.062251	-0.253742
C	-2.714314	1.103201	0.379619
C	-4.343521	-0.069760	-0.990933
C	-3.472595	2.263743	0.254066
C	-1.013943	2.184208	1.647203
C	-5.094233	1.087538	-1.099755
C	-4.651416	2.244234	-0.475960
C	0.310484	1.753066	2.260599
C	-0.542386	-0.759557	-1.963426
C	1.910049	-0.540721	-1.523136
C	0.499015	3.281330	4.056079
C	2.980767	-1.077785	0.366281
C	4.107894	-0.260082	-1.361831
C	1.791916	-2.012661	2.177806
C	6.438667	0.069679	-1.224029
H	-4.671931	-0.975512	-1.480781
H	-3.157935	3.187013	0.720324
H	0.049305	-1.278029	-0.060661
H	-1.699621	2.574209	2.405697
H	-0.843609	2.963448	0.897608
H	-6.011928	1.085077	-1.670718
H	-5.228023	3.156079	-0.558342
H	0.131925	0.961749	3.001982
H	0.946807	1.340831	1.473566
H	0.905567	-0.100308	-3.213072
H	-0.459802	3.801404	3.959462
H	0.371388	2.461861	4.772997
H	1.218575	3.986731	4.471243
H	1.064313	-1.209136	2.293358
H	2.067236	-2.379613	3.162256
H	1.356179	-2.828099	1.600899
H	7.196418	0.451009	-1.902714
H	6.684285	-0.954658	-0.945904
H	6.409179	0.690804	-0.329449

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	1.760740
S1	N9	1.666815
S1	O3	1.449816
S1	O4	1.447515
O2	C18	1.420153
O2	C15	1.333709
O5	C24	1.409474
O5	C21	1.401506
O6	C22	1.209510
O7	C27	1.428422
O7	C25	1.308860
O8	C28	1.427733
O8	C26	1.309007
N9	C22	1.363380
N9	H31	1.026519
N10	C22	1.384847
N10	C23	1.365902
N10	H38	1.012492
N11	C26	1.327951
N11	C23	1.317869
N12	C23	1.330800
N12	C25	1.322319
N13	C25	1.321366
N13	C26	1.320612
C14	C15	1.402043
C14	C16	1.387134
C15	C17	1.391981
C16	C19	1.383745
C16	H29	1.080829
C17	C20	1.386700
C17	H30	1.081127
C18	C21	1.521921
C18	H33	1.094587
C18	H32	1.094335
C19	C20	1.386778
C19	H34	1.080819
C20	H35	1.082000
C21	H36	1.098961
C21	H37	1.092825
C24	H40	1.096262
C24	H39	1.095053
C24	H41	1.089825
C27	H42	1.090143
C27	H44	1.089783
C27	H43	1.086092
C28	H46	1.089471
C28	H47	1.089467
C28	H45	1.086376

Solvation input


CPCM Dielectric	-0.04761224Eh
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	-1781.75224867	Eh
Nuclear Repulsion	3051.57516554	Eh
Electronic Energy	-4833.32741422	Eh
One Electron Energy	-8509.51075592	Eh
Two Electron Energy	3676.18334170	Eh
Potential Energy	-3557.05312519	Eh
Kinetic Energy	1775.30087651	Eh
Virial Ratio	2.00363396
Dispersion correction	-0.025496615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.17106	-4.94279	1.22828
y	16.46967	-13.92905	2.54062
z	18.13613	-16.50256	1.63357
μ [Debye]			8.28798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75224867	Eh
Final Single Point Energy	-1781.77774529
CPCM Dielectric	-0.04761224	Eh
Nuclear Repulsion	3051.57516554	Eh
Dispersion correction	-0.025496615	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License