pyribencarb_CONF301_octanol

Title:	pyribencarb_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/229127
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20ClN3O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyribencarb_CONF301_octanol
Cl	-4.595712	-1.437642	1.116397
O	2.498668	0.310951	-2.113368
O	-2.513755	4.761341	1.744666
O	-2.170532	2.891603	2.954348
N	-3.493937	2.886400	1.108949
N	1.328984	-0.199436	-1.629374
N	4.284612	-2.818052	-2.007677
C	-2.852125	0.553507	0.540739
C	-0.720150	0.140107	-0.567995
C	-1.648270	1.002506	0.011572
C	-3.850767	1.497085	1.174566
C	-3.112517	-0.809791	0.472346
C	-1.022580	-1.222093	-0.619045
C	0.556128	0.667145	-1.103708
C	-2.212550	-1.694582	-0.103330
C	0.845396	2.129816	-0.982964
C	3.872358	-1.632936	-1.565886
C	3.298675	-0.730253	-2.625735
C	4.842819	-3.675464	-1.160345
C	4.000287	-1.241691	-0.241629
C	4.996118	-3.371783	0.191495
C	4.568885	-2.139962	0.650213
C	-2.681632	3.464598	2.014022
C	5.301744	-4.993159	-1.704165
C	-1.679956	5.498913	2.631458
H	-1.443846	2.063243	0.044693
H	-4.816827	1.386323	0.680884
H	-4.010798	1.211133	2.216167
H	-0.326100	-1.920339	-1.061939
H	-2.440559	-2.751161	-0.147328
H	-3.847987	3.439726	0.344738
H	0.843723	2.432042	0.065755
H	1.804686	2.406371	-1.408793
H	0.075415	2.715832	-1.487127
H	2.747976	-1.327992	-3.358179
H	4.110608	-0.228656	-3.158589
H	3.671465	-0.267724	0.093554
H	5.442817	-4.092763	0.864251
H	4.679197	-1.875049	1.694132
H	5.119072	-5.056486	-2.775199
H	6.368822	-5.141544	-1.529594
H	4.782673	-5.822259	-1.219691
H	-1.652380	6.512599	2.239548
H	-2.085615	5.522647	3.643437
H	-0.664132	5.103290	2.658532

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.734608
O2	C18	1.409481
O2	N6	1.364883
O3	C25	1.423247
O3	C23	1.335020
O4	C23	1.213985
N5	C11	1.435907
N5	C23	1.346592
N5	H31	1.007740
N6	C14	1.274596
N7	C17	1.330275
N7	C19	1.328428
C8	C11	1.513064
C8	C12	1.389627
C8	C10	1.389563
C9	C14	1.481095
C9	C13	1.396302
C9	C10	1.393211
C10	H26	1.080763
C11	H28	1.091930
C11	H27	1.090533
C12	C15	1.387155
C13	C15	1.380303
C13	H29	1.081105
C14	C16	1.495882
C15	H30	1.081796
C16	H32	1.091400
C16	H34	1.091085
C16	H33	1.085380
C17	C18	1.505732
C17	C20	1.386757
C18	H35	1.094091
C18	H36	1.093054
C19	C24	1.497555
C19	C21	1.393985
C20	C22	1.387651
C20	H37	1.081242
C21	C22	1.382148
C21	H38	1.082568
C22	H39	1.082642
C24	H42	1.091584
C24	H41	1.091398
C24	H40	1.088344
C25	H44	1.090515
C25	H45	1.090481
C25	H43	1.087158

Solvation input


CPCM Dielectric	-0.03472199Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1548.19897716	Eh
Nuclear Repulsion	2200.82078166	Eh
Electronic Energy	-3749.01975882	Eh
One Electron Energy	-6490.81346429	Eh
Two Electron Energy	2741.79370547	Eh
Potential Energy	-3091.06671322	Eh
Kinetic Energy	1542.86773607	Eh
Virial Ratio	2.00345541
Dispersion correction	-0.019619583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.34897	-23.28866	0.06031
y	6.08057	-4.63031	1.45026
z	-3.36384	3.19207	-0.17177
μ [Debye]			3.71519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1548.19897716	Eh
CPCM Dielectric	-0.03472199	Eh
Nuclear Repulsion	2200.82078166	Eh
Dispersion correction	-0.019619583	Eh

Report data

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