pyribencarb_CONF312_octanol

Title:	pyribencarb_CONF312_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/229119
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20ClN3O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
pyribencarb_CONF312_octanol
Cl	-4.346663	1.224125	0.048002
O	2.117585	-3.444249	0.519007
O	-2.484023	4.344341	2.156448
O	-2.731739	4.371208	-0.080343
N	-1.634199	2.682001	0.981291
N	1.152797	-2.479955	0.489044
N	4.636414	-1.027645	-0.302446
C	-1.748273	0.440453	0.021298
C	-1.090128	-1.894328	0.262108
C	-0.775780	-0.544071	0.089422
C	-1.344823	1.877170	-0.179802
C	-3.081409	0.046947	0.142755
C	-2.431813	-2.246584	0.373633
C	-0.028902	-2.924083	0.316056
C	-3.424901	-1.280902	0.316972
C	-0.408432	-4.362902	0.166518
C	3.776223	-2.010291	-0.552074
C	3.385376	-2.837174	0.644212
C	5.058023	-0.255828	-1.298991
C	3.294028	-2.277701	-1.825298
C	4.609557	-0.440340	-2.605385
C	3.719844	-1.466164	-2.866301
C	-2.319590	3.837332	0.929625
C	6.032156	0.833120	-0.971197
C	-3.176483	5.584044	2.246586
H	0.261143	-0.249104	-0.010556
H	-0.277679	1.913015	-0.411203
H	-1.865174	2.304146	-1.036648
H	-2.728058	-3.277864	0.509911
H	-4.463419	-1.570388	0.404707
H	-1.306969	2.351907	1.876689
H	0.450396	-5.010514	0.015734
H	-0.934879	-4.713184	1.057021
H	-1.083952	-4.494637	-0.678879
H	3.440466	-2.220862	1.546295
H	4.085202	-3.666970	0.770971
H	2.605629	-3.091701	-2.007383
H	4.956463	0.210646	-3.397776
H	3.359210	-1.635692	-3.872970
H	5.636858	1.812742	-1.245786
H	6.260161	0.843605	0.092999
H	6.967225	0.702956	-1.519120
H	-2.655572	6.381851	1.715501
H	-4.197445	5.508563	1.870105
H	-3.209848	5.830237	3.305160

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	1.730778
O2	C18	1.411209
O2	N6	1.364396
O3	C25	1.422845
O3	C23	1.337606
O4	C23	1.214465
N5	C11	1.442092
N5	C23	1.344329
N5	H31	1.008850
N6	C14	1.274201
N7	C17	1.329600
N7	C19	1.329119
C8	C11	1.505778
C8	C12	1.395296
C8	C10	1.385522
C9	C14	1.479698
C9	C10	1.397079
C9	C13	1.391632
C10	H26	1.082687
C11	H27	1.092533
C11	H28	1.089614
C12	C15	1.382578
C13	C15	1.386353
C13	H29	1.081606
C14	C16	1.495528
C15	H30	1.081674
C16	H33	1.092172
C16	H34	1.090127
C16	H32	1.086150
C17	C18	1.505854
C17	C20	1.387487
C18	H35	1.093905
C18	H36	1.092880
C19	C24	1.497395
C19	C21	1.393496
C20	C22	1.386939
C20	H37	1.081501
C21	C22	1.382744
C21	H38	1.082594
C22	H39	1.082672
C24	H42	1.091566
C24	H40	1.091476
C24	H41	1.088398
C25	H43	1.090823
C25	H44	1.090779
C25	H45	1.087338

Solvation input


CPCM Dielectric	-0.03449670Eh
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	-1548.19716278	Eh
Nuclear Repulsion	2219.93279513	Eh
Electronic Energy	-3768.12995791	Eh
One Electron Energy	-6529.04990853	Eh
Two Electron Energy	2760.91995061	Eh
Potential Energy	-3091.07681425	Eh
Kinetic Energy	1542.87965147	Eh
Virial Ratio	2.00344648
Dispersion correction	-0.019584721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.61932	-20.03120	0.58813
y	-3.26726	1.72479	-1.54247
z	-1.02162	0.99944	-0.02217
μ [Debye]			4.19634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1548.19716278	Eh
CPCM Dielectric	-0.0344967	Eh
Nuclear Repulsion	2219.93279513	Eh
Dispersion correction	-0.019584721	Eh

Report data

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