cinosulfuron_CONF234_octanol

Title:	cinosulfuron_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426794
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_CONF234_octanol
S	-2.298879	-1.593901	-0.101023
O	-1.488030	0.951443	1.072326
O	-2.021861	-1.925458	1.282766
O	-2.983332	-2.556083	-0.938740
O	1.250043	2.690297	2.661500
O	-1.472604	-0.642854	-2.801627
O	2.978153	-1.568442	1.545619
O	5.124789	0.319018	-1.920128
N	-0.788082	-1.286570	-0.734917
N	0.724366	-0.482221	-2.306295
N	2.958485	-0.090698	-2.127061
N	1.792465	-1.040280	-0.320064
N	4.098291	-0.639880	-0.132839
C	-3.151375	-0.057854	-0.219892
C	-2.645861	1.081870	0.422358
C	-4.337420	-0.011683	-0.938108
C	-3.362836	2.270880	0.321817
C	-0.871133	2.101435	1.635086
C	-5.047011	1.173464	-1.020424
C	-4.552284	2.304992	-0.389914
C	0.451498	1.627091	2.219540
C	-0.586546	-0.803957	-1.994644
C	1.862171	-0.543882	-1.553076
C	0.834081	3.273236	3.875253
C	2.941543	-1.075824	0.333608
C	4.041013	-0.155399	-1.360332
C	1.786948	-2.119613	2.109296
C	6.342953	0.321593	-1.175196
H	-4.706732	-0.897267	-1.435561
H	-3.007375	3.175835	0.794488
H	0.020066	-1.351495	-0.105734
H	-1.516359	2.536198	2.404378
H	-0.688154	2.856826	0.864158
H	-5.972670	1.211732	-1.577068
H	-5.095429	3.238755	-0.451554
H	0.263796	0.905050	3.026284
H	1.016516	1.117237	1.436147
H	0.847805	-0.108566	-3.239188
H	-0.091179	3.851267	3.779686
H	0.688191	2.523787	4.661804
H	1.620320	3.955570	4.197798
H	1.013981	-1.362207	2.241237
H	2.074615	-2.498118	3.085860
H	1.401455	-2.941254	1.506094
H	6.657103	-0.689512	-0.918450
H	6.253337	0.915264	-0.266118
H	7.082693	0.774083	-1.829613

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	1.760772
S1	N9	1.666968
S1	O3	1.449669
S1	O4	1.447771
O2	C18	1.421176
O2	C15	1.334182
O5	C24	1.409269
O5	C21	1.401217
O6	C22	1.209245
O7	C27	1.428457
O7	C25	1.308810
O8	C28	1.427884
O8	C26	1.308821
N9	C22	1.363981
N9	H31	1.026250
N10	C22	1.385327
N10	C23	1.365921
N10	H38	1.012494
N11	C26	1.328129
N11	C23	1.317854
N12	C23	1.331010
N12	C25	1.322471
N13	C25	1.321244
N13	C26	1.320887
C14	C15	1.402498
C14	C16	1.387324
C15	C17	1.392087
C16	C19	1.383788
C16	H29	1.080791
C17	C20	1.386546
C17	H30	1.081071
C18	C21	1.521822
C18	H33	1.094727
C18	H32	1.094142
C19	C20	1.386598
C19	H34	1.080815
C20	H35	1.081998
C21	H36	1.098823
C21	H37	1.092200
C24	H40	1.096184
C24	H39	1.095152
C24	H41	1.089856
C27	H42	1.090207
C27	H44	1.089748
C27	H43	1.086138
C28	H45	1.089469
C28	H46	1.089449
C28	H47	1.086381

Solvation input


CPCM Dielectric	-0.04769915Eh
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	-1781.75181810	Eh
Nuclear Repulsion	3063.50768656	Eh
Electronic Energy	-4845.25950466	Eh
One Electron Energy	-8533.40216986	Eh
Two Electron Energy	3688.14266520	Eh
Potential Energy	-3557.04952022	Eh
Kinetic Energy	1775.29770213	Eh
Virial Ratio	2.00363551
Dispersion correction	-0.025861517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.34335	-5.99638	1.34697
y	16.75539	-14.12176	2.63363
z	17.99118	-16.30513	1.68605
μ [Debye]			8.65449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.7518181	Eh
Final Single Point Energy	-1781.77767961
CPCM Dielectric	-0.04769915	Eh
Nuclear Repulsion	3063.50768656	Eh
Dispersion correction	-0.025861517	Eh

Report data

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