cinosulfuron_CONF158_octanol

Title:	cinosulfuron_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426803
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_CONF158_octanol
S	-2.121864	-1.065118	0.909990
O	-1.805101	1.854445	1.006451
O	-1.726875	-0.715493	2.258719
O	-2.699393	-2.370874	0.662201
O	0.856414	3.317789	1.614301
O	-1.649535	-1.360520	-1.988849
O	5.113054	-1.240072	-2.367919
O	3.310817	-0.831030	1.722996
N	-0.708180	-0.914456	0.026502
N	0.594101	-1.178266	-1.890821
N	1.952099	-0.972313	-0.021499
N	2.847392	-1.215310	-2.184399
N	4.284098	-1.052049	-0.321817
C	-3.200775	0.146666	0.225316
C	-2.929467	1.514985	0.377385
C	-4.345034	-0.290673	-0.428218
C	-3.841721	2.429338	-0.147208
C	-1.597549	3.218015	1.364943
C	-5.245711	0.628058	-0.935482
C	-4.983991	1.982340	-0.791885
C	-0.386592	3.333846	2.264548
C	-0.663883	-1.171408	-1.313458
C	1.836179	-1.117883	-1.328572
C	1.262744	2.062346	1.123045
C	4.039224	-1.169209	-1.622909
C	3.207065	-0.957159	0.425013
C	4.966264	-1.341523	-3.784498
C	4.611950	-0.813607	2.310981
H	-4.536298	-1.348219	-0.539909
H	-3.671119	3.493221	-0.062878
H	0.173983	-0.811823	0.541080
H	-2.467392	3.590217	1.915836
H	-1.468006	3.838103	0.471846
H	-6.138527	0.287986	-1.440863
H	-5.677702	2.711734	-1.188934
H	-0.456587	4.305126	2.759467
H	-0.441732	2.567699	3.050442
H	0.583522	-1.313129	-2.893980
H	0.725008	1.772543	0.216569
H	2.322018	2.140124	0.875610
H	1.140522	1.271361	1.871491
H	4.435487	-2.249661	-4.067921
H	5.977596	-1.376710	-4.179657
H	4.448390	-0.475107	-4.194754
H	4.446282	-0.715634	3.380090
H	5.199105	0.032584	1.956147
H	5.152161	-1.738670	2.112398

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	1.761036
S1	N9	1.673844
S1	O4	1.449116
S1	O3	1.448214
O2	C18	1.425103
O2	C15	1.332350
O5	C24	1.408039
O5	C21	1.402905
O6	C22	1.209722
O7	C27	1.427773
O7	C25	1.308882
O8	C28	1.427928
O8	C26	1.308217
N9	C22	1.365093
N9	H31	1.026419
N10	C22	1.384167
N10	C23	1.364745
N10	H38	1.012239
N11	C26	1.332119
N11	C23	1.320253
N12	C23	1.328339
N12	C25	1.318279
N13	C25	1.329109
N13	C26	1.314062
C14	C15	1.403221
C14	C16	1.388417
C15	C17	1.394076
C16	C19	1.382969
C16	H29	1.080491
C17	C20	1.385712
C17	H30	1.080770
C18	C21	1.512985
C18	H33	1.094949
C18	H32	1.094826
C19	C20	1.386794
C19	H34	1.080823
C20	H35	1.082081
C21	H37	1.098932
C21	H36	1.092350
C24	H41	1.095795
C24	H39	1.093089
C24	H40	1.090566
C27	H44	1.089578
C27	H42	1.089389
C27	H43	1.086361
C28	H47	1.089497
C28	H46	1.089356
C28	H45	1.086296

Solvation input


CPCM Dielectric	-0.04651174Eh
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	-1781.75363915	Eh
Nuclear Repulsion	3043.77747394	Eh
Electronic Energy	-4825.53111309	Eh
One Electron Energy	-8494.95968275	Eh
Two Electron Energy	3669.42856967	Eh
Potential Energy	-3557.05120773	Eh
Kinetic Energy	1775.29756858	Eh
Virial Ratio	2.00363661
Dispersion correction	-0.025705678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.16781	-7.49670	1.67111
y	15.52674	-13.36977	2.15698
z	1.07593	-2.51077	-1.43484
μ [Debye]			7.83597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75363915	Eh
Final Single Point Energy	-1781.77934482
CPCM Dielectric	-0.04651174	Eh
Nuclear Repulsion	3043.77747394	Eh
Dispersion correction	-0.025705678	Eh

Report data

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