pyribencarb_CONF316_octanol

Title:	pyribencarb_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/229115
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20ClN3O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyribencarb_CONF316_octanol
Cl	-5.283076	-0.484287	1.163139
O	2.424789	-0.980695	-0.872802
O	-3.884050	3.959987	2.902730
O	-2.334692	3.757863	1.281838
N	-4.358083	2.740810	1.118577
N	1.113459	-1.133613	-0.539555
N	5.196013	-3.190264	-1.324159
C	-3.161103	0.835882	0.112155
C	-0.942351	-0.163413	-0.030618
C	-1.815834	0.901354	-0.233641
C	-4.054116	2.031691	-0.102806
C	-3.622052	-0.345075	0.681166
C	-1.449402	-1.337786	0.527642
C	0.485881	-0.034218	-0.392535
C	-2.781888	-1.430445	0.881583
C	1.076631	1.329856	-0.560741
C	4.461917	-2.082834	-1.417931
C	3.059997	-2.240549	-0.903792
C	6.447301	-3.187285	-1.763774
C	4.951234	-0.905780	-1.961134
C	7.023288	-2.046259	-2.322704
C	6.262585	-0.898143	-2.419758
C	-3.433990	3.501634	1.732861
C	7.233962	-4.454641	-1.636519
C	-3.012187	4.816902	3.631468
H	-1.458073	1.818383	-0.683267
H	-3.583252	2.711199	-0.813200
H	-5.000931	1.730243	-0.549066
H	-0.799664	-2.184159	0.703968
H	-3.161269	-2.342437	1.322608
H	-5.209706	2.516253	1.608245
H	0.877984	1.715589	-1.563504
H	0.641988	2.031810	0.149304
H	2.154211	1.332439	-0.416942
H	3.087452	-2.688207	0.095700
H	2.511609	-2.931528	-1.554226
H	4.342141	-0.016427	-2.035182
H	8.047851	-2.068029	-2.671386
H	6.681940	0.002336	-2.850306
H	8.100893	-4.315008	-0.987942
H	6.622320	-5.252212	-1.219143
H	7.613008	-4.783315	-2.605619
H	-2.079587	4.317897	3.897428
H	-2.786931	5.730710	3.080127
H	-3.544600	5.077778	4.542900

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	1.735131
O2	C18	1.411270
O2	N6	1.361625
O3	C25	1.423203
O3	C23	1.334629
O4	C23	1.215537
N5	C11	1.444653
N5	C23	1.345417
N5	H31	1.007702
N6	C14	1.274417
N7	C17	1.331950
N7	C19	1.326270
C8	C11	1.507859
C8	C10	1.390543
C8	C12	1.389571
C9	C14	1.479027
C9	C13	1.395674
C9	C10	1.392092
C10	H26	1.082173
C11	H27	1.090002
C11	H28	1.089255
C12	C15	1.387109
C13	C15	1.381803
C13	H29	1.081479
C14	C16	1.495987
C15	H30	1.081740
C16	H32	1.092604
C16	H33	1.088953
C16	H34	1.087135
C17	C18	1.501530
C17	C20	1.385625
C18	H36	1.096014
C18	H35	1.095507
C19	C24	1.497071
C19	C21	1.395028
C20	C22	1.389257
C20	H37	1.080475
C21	C22	1.380673
C21	H38	1.082489
C22	H39	1.082632
C24	H40	1.091659
C24	H42	1.091264
C24	H41	1.088314
C25	H44	1.090762
C25	H43	1.090634
C25	H45	1.087303

Solvation input


CPCM Dielectric	-0.03027975Eh
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	-1548.19745354	Eh
Nuclear Repulsion	2146.39435086	Eh
Electronic Energy	-3694.59180440	Eh
One Electron Energy	-6382.13102939	Eh
Two Electron Energy	2687.53922499	Eh
Potential Energy	-3091.07568214	Eh
Kinetic Energy	1542.87822860	Eh
Virial Ratio	2.00344760
Dispersion correction	-0.019047618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.50758	-28.44746	0.06012
y	2.88480	-1.99172	0.89307
z	-4.24629	4.09513	-0.15116
μ [Debye]			2.30737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1548.19745354	Eh
CPCM Dielectric	-0.03027975	Eh
Nuclear Repulsion	2146.39435086	Eh
Dispersion correction	-0.019047618	Eh

Report data

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