cinosulfuron_CONF458_octanol

Title:	cinosulfuron_CONF458_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426757
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_CONF458_octanol
S	-2.182143	-1.083138	0.950554
O	-0.707777	1.350353	0.479984
O	-1.754275	-0.715212	2.285072
O	-3.149941	-2.147546	0.788099
O	-1.813380	3.325374	2.395706
O	-1.719820	-1.920506	-1.844436
O	5.012587	-1.380429	-2.332029
O	3.230523	-0.717288	1.734808
N	-0.763028	-1.509064	0.174167
N	0.528527	-1.813626	-1.740889
N	1.877938	-1.248422	0.061895
N	2.764477	-1.613978	-2.087316
N	4.193172	-1.044076	-0.300779
C	-2.757023	0.328230	0.065744
C	-1.943496	1.464091	-0.019174
C	-4.025042	0.298564	-0.499663
C	-2.435384	2.579537	-0.691599
C	-0.002955	2.475894	0.990153
C	-4.508385	1.420309	-1.146849
C	-3.706652	2.551275	-1.238895
C	-0.490093	2.855091	2.372509
C	-0.729977	-1.758418	-1.168136
C	1.761274	-1.546658	-1.218654
C	-1.947624	4.679145	2.040402
C	3.948005	-1.351254	-1.570119
C	3.124356	-1.007151	0.463119
C	4.861639	-1.684564	-3.718713
C	4.527973	-0.466614	2.275823
H	-4.632922	-0.592409	-0.430302
H	-1.831917	3.468858	-0.806789
H	0.121432	-1.283015	0.645809
H	-0.023797	3.315536	0.290685
H	1.036051	2.153159	1.061801
H	-5.496512	1.409080	-1.584724
H	-4.071872	3.428768	-1.756065
H	-0.452561	1.972736	3.015422
H	0.210286	3.591877	2.789361
H	0.520087	-2.026877	-2.730268
H	-1.446186	5.338947	2.758479
H	-1.552099	4.911780	1.045186
H	-3.010647	4.919196	2.038179
H	4.228782	-0.953680	-4.221196
H	4.451140	-2.682783	-3.867448
H	5.863457	-1.641389	-4.136777
H	5.180609	-1.331885	2.164662
H	4.369334	-0.268323	3.332117
H	4.994516	0.401118	1.810624

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	1.762196
S1	N9	1.672745
S1	O3	1.448923
S1	O4	1.447753
O2	C18	1.422635
O2	C15	1.337571
O5	C24	1.406043
O5	C21	1.404561
O6	C22	1.209729
O7	C27	1.427647
O7	C25	1.309463
O8	C28	1.427904
O8	C26	1.308619
N9	C22	1.365667
N9	H31	1.027528
N10	C22	1.383809
N10	C23	1.365162
N10	H38	1.012135
N11	C26	1.331447
N11	C23	1.319985
N12	C23	1.328729
N12	C25	1.318050
N13	C25	1.328792
N13	C26	1.314257
C14	C15	1.399720
C14	C16	1.388682
C15	C17	1.392239
C16	C19	1.382310
C16	H29	1.080815
C17	C20	1.384360
C17	H30	1.080895
C18	C21	1.513936
C18	H32	1.093018
C18	H33	1.090332
C19	C20	1.389364
C19	H34	1.080859
C20	H35	1.082056
C21	H37	1.098704
C21	H36	1.092381
C24	H39	1.096546
C24	H40	1.095908
C24	H41	1.089792
C27	H42	1.089582
C27	H43	1.089529
C27	H44	1.086407
C28	H47	1.089510
C28	H45	1.089488
C28	H46	1.086390

Solvation input


CPCM Dielectric	-0.05182716Eh
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	-1781.75066006	Eh
Nuclear Repulsion	3053.66874222	Eh
Electronic Energy	-4835.41940229	Eh
One Electron Energy	-8515.28194978	Eh
Two Electron Energy	3679.86254749	Eh
Potential Energy	-3557.06212750	Eh
Kinetic Energy	1775.31146743	Eh
Virial Ratio	2.00362708
Dispersion correction	-0.025159207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.34895	-4.73862	3.61033
y	23.32517	-20.15282	3.17235
z	1.47767	-3.25992	-1.78225
μ [Debye]			13.02896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75066006	Eh
Final Single Point Energy	-1781.77581927
CPCM Dielectric	-0.05182716	Eh
Nuclear Repulsion	3053.66874222	Eh
Dispersion correction	-0.025159207	Eh

Report data

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