cinosulfuron_CONF123_octanol

Title:	cinosulfuron_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426814
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_CONF123_octanol
S	-1.778428	-0.024133	-1.969945
O	-0.844970	1.296625	0.445727
O	-2.597138	-0.856337	-2.825389
O	-1.060004	1.094506	-2.549008
O	0.699687	3.898037	0.528258
O	-1.923589	-2.526841	-0.362978
O	4.374559	-2.729258	2.147513
O	3.562649	0.538823	-0.736664
N	-0.571004	-0.952196	-1.288589
N	0.245614	-2.482328	0.259700
N	1.869182	-0.914078	-0.292526
N	2.295709	-2.652079	1.229425
N	3.992683	-1.099175	0.698017
C	-2.764745	0.502251	-0.606572
C	-2.171576	1.158940	0.482535
C	-4.132460	0.273147	-0.653109
C	-2.993026	1.582153	1.524496
C	-0.131582	1.837559	1.552748
C	-4.937904	0.706483	0.385092
C	-4.359546	1.355704	1.465465
C	-0.070661	3.350569	1.566784
C	-0.834851	-2.012639	-0.469294
C	1.512239	-1.990478	0.393792
C	0.004735	4.156902	-0.670681
C	3.518295	-2.156774	1.339138
C	3.121424	-0.517110	-0.100312
C	3.959381	-3.863026	2.908873
C	2.678762	1.254315	-1.600668
H	-4.569697	-0.245120	-1.494965
H	-2.584639	2.088456	2.387599
H	0.361591	-0.525923	-1.222712
H	0.876900	1.432538	1.463502
H	-0.539829	1.470821	2.498942
H	-6.004143	0.532949	0.351761
H	-4.978688	1.694921	2.285430
H	-1.076531	3.790545	1.588174
H	0.412272	3.628707	2.508238
H	0.040035	-3.295891	0.825988
H	-0.918446	4.721323	-0.492344
H	0.653843	4.768136	-1.298715
H	-0.252905	3.254048	-1.229223
H	3.674834	-4.695516	2.266206
H	3.130713	-3.617057	3.572231
H	4.823663	-4.146218	3.503131
H	1.845440	1.687264	-1.046673
H	2.304801	0.624194	-2.407210
H	3.273753	2.057667	-2.025698

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	1.763147
S1	N9	1.668358
S1	O4	1.450104
S1	O3	1.447285
O2	C18	1.423737
O2	C15	1.334240
O5	C24	1.409760
O5	C21	1.404170
O6	C22	1.208742
O7	C27	1.427400
O7	C25	1.309349
O8	C28	1.428176
O8	C26	1.309434
N9	C22	1.365796
N9	H31	1.027512
N10	C22	1.385440
N10	C23	1.365370
N10	H38	1.012339
N11	C26	1.327644
N11	C23	1.325548
N12	C25	1.323662
N12	C23	1.322809
N13	C25	1.324612
N13	C26	1.317278
C14	C15	1.403298
C14	C16	1.387551
C15	C17	1.392685
C16	C19	1.383612
C16	H29	1.080971
C17	C20	1.386413
C17	H30	1.080773
C18	C21	1.514301
C18	H33	1.093821
C18	H32	1.090432
C19	C20	1.386792
C19	H34	1.080782
C20	H35	1.082011
C21	H36	1.098094
C21	H37	1.094039
C24	H39	1.096649
C24	H41	1.092471
C24	H40	1.090585
C27	H43	1.089603
C27	H42	1.089508
C27	H44	1.086427
C28	H45	1.090312
C28	H46	1.089683
C28	H47	1.086296

Solvation input


CPCM Dielectric	-0.04895223Eh
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	-1781.75093777	Eh
Nuclear Repulsion	3115.78139323	Eh
Electronic Energy	-4897.53233100	Eh
One Electron Energy	-8637.57575523	Eh
Two Electron Energy	3740.04342424	Eh
Potential Energy	-3557.05272775	Eh
Kinetic Energy	1775.30178998	Eh
Virial Ratio	2.00363271
Dispersion correction	-0.028362374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69070	-0.74318	-0.05249
y	15.10614	-14.70981	0.39633
z	11.55517	-8.15405	3.40112
μ [Debye]			8.70448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75093777	Eh
Final Single Point Energy	-1781.77930014
CPCM Dielectric	-0.04895223	Eh
Nuclear Repulsion	3115.78139323	Eh
Dispersion correction	-0.028362374	Eh

Report data

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