cinosulfuron_CONF254_octanol

Title:	cinosulfuron_CONF254_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426789
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_CONF254_octanol
S	-2.286779	-1.505235	-0.529340
O	-1.507196	1.303735	-0.608704
O	-2.955698	-2.726870	-0.136776
O	-2.015832	-1.263201	-1.932882
O	1.178824	3.566198	-1.453672
O	-1.462899	-1.668851	2.324687
O	2.985039	-0.818585	-2.034160
O	5.146287	-0.493791	1.892090
N	-0.775142	-1.450145	0.172394
N	0.735187	-1.331626	1.935381
N	2.973638	-0.921854	1.923774
N	1.803564	-1.065264	-0.109584
N	4.113217	-0.647756	-0.126781
C	-3.154209	-0.148334	0.184942
C	-2.664838	1.157460	0.038477
C	-4.337580	-0.401679	0.863036
C	-3.396690	2.204336	0.591915
C	-0.917415	2.592472	-0.704115
C	-5.061879	0.648495	1.398914
C	-4.584175	1.942690	1.258435
C	0.411580	2.394328	-1.419529
C	-0.575079	-1.502627	1.520421
C	1.874291	-1.098848	1.218841
C	0.731941	4.535107	-2.374155
C	2.952896	-0.847958	-0.725769
C	4.057878	-0.691181	1.192275
C	1.786492	-1.090046	-2.762855
C	6.366183	-0.212488	1.205279
H	-4.692733	-1.416299	0.975359
H	-3.054275	3.226487	0.509373
H	0.034363	-1.268112	-0.432293
H	-0.745020	3.014288	0.291210
H	-1.576140	3.267181	-1.259475
H	-5.985930	0.455202	1.925120
H	-5.139617	2.771337	1.677511
H	0.997075	1.653324	-0.870305
H	0.232440	2.003430	-2.430918
H	0.858841	-1.354101	2.940030
H	0.601092	4.117213	-3.379115
H	-0.209728	5.008124	-2.076485
H	1.493176	5.313228	-2.426410
H	1.402325	-2.086009	-2.543239
H	2.063380	-1.037871	-3.811805
H	1.015614	-0.344739	-2.565737
H	6.666322	-1.043358	0.567816
H	7.110804	-0.066403	1.982762
H	6.286902	0.693837	0.605873

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	1.761764
S1	N9	1.667487
S1	O4	1.449801
S1	O3	1.447049
O2	C18	1.420489
O2	C15	1.334307
O5	C24	1.409176
O5	C21	1.401110
O6	C22	1.209421
O7	C27	1.428707
O7	C25	1.309115
O8	C28	1.427931
O8	C26	1.308945
N9	C22	1.363802
N9	H31	1.026684
N10	C22	1.385002
N10	C23	1.365713
N10	H38	1.012480
N11	C26	1.328110
N11	C23	1.317885
N12	C23	1.330730
N12	C25	1.322070
N13	C25	1.321065
N13	C26	1.320930
C14	C15	1.402153
C14	C16	1.387214
C15	C17	1.392067
C16	C19	1.383705
C16	H29	1.080835
C17	C20	1.386661
C17	H30	1.081135
C18	C21	1.522270
C18	H32	1.094678
C18	H33	1.094338
C19	C20	1.386678
C19	H34	1.080798
C20	H35	1.082033
C21	H37	1.099000
C21	H36	1.092492
C24	H39	1.096221
C24	H40	1.095031
C24	H41	1.089808
C27	H44	1.090225
C27	H42	1.089843
C27	H43	1.086133
C28	H47	1.089494
C28	H45	1.089398
C28	H46	1.086407

Solvation input


CPCM Dielectric	-0.04755472Eh
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	-1781.75176860	Eh
Nuclear Repulsion	3060.75496388	Eh
Electronic Energy	-4842.50673248	Eh
One Electron Energy	-8527.88382261	Eh
Two Electron Energy	3685.37709013	Eh
Potential Energy	-3557.05118347	Eh
Kinetic Energy	1775.29941487	Eh
Virial Ratio	2.00363452
Dispersion correction	-0.025785403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.96243	-5.65465	1.30778
y	22.37410	-19.33179	3.04231
z	-10.21501	9.68481	-0.53020
μ [Debye]			8.52434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.7517686	Eh
Final Single Point Energy	-1781.777554
CPCM Dielectric	-0.04755472	Eh
Nuclear Repulsion	3060.75496388	Eh
Dispersion correction	-0.025785403	Eh

Report data

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