Carbofuran_CONF2_octanol

Title:	Carbofuran_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386843
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Carbofuran_CONF2_octanol
O	0.653858	1.151751	0.037852
O	-1.511851	-0.474573	0.934729
O	-2.077933	-0.471685	-1.254873
N	-3.516593	0.257731	0.339512
C	2.002142	1.684513	-0.167479
C	2.868326	0.453078	-0.520730
C	2.009689	-0.687649	-0.067994
C	0.750916	-0.174682	0.207248
C	1.924833	2.701102	-1.285131
C	2.445951	2.314610	1.141304
C	2.255634	-2.040899	0.058820
C	-0.280450	-1.000857	0.616081
C	1.220524	-2.878873	0.468941
C	-0.040301	-2.361628	0.736778
C	-2.360033	-0.240047	-0.100464
C	-4.588786	0.586116	-0.568372
H	3.837058	0.488521	-0.019904
H	3.063021	0.392367	-1.595496
H	1.567601	2.246752	-2.210383
H	1.262391	3.529098	-1.027480
H	2.914387	3.117086	-1.478120
H	2.490575	1.577701	1.946039
H	3.442591	2.744049	1.031232
H	1.769463	3.114307	1.446904
H	3.236118	-2.446816	-0.156644
H	1.392892	-3.941493	0.575234
H	-0.844596	-3.013077	1.055722
H	-3.635194	0.434308	1.324044
H	-5.445696	0.906721	0.017423
H	-4.890793	-0.276808	-1.162250
H	-4.318127	1.395943	-1.247094

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.340724
O1	C5	1.464195
O2	C15	1.358690
O2	C12	1.376539
O3	C15	1.210742
N4	C15	1.333789
N4	H28	1.007248
N4	C16	1.442806
C5	C10	1.518849
C5	C9	1.512804
C5	C6	1.546445
C6	C7	1.497827
C6	H18	1.093944
C6	H17	1.091112
C7	C11	1.381252
C7	C8	1.386868
C8	C12	1.383266
C9	H20	1.091234
C9	H21	1.090644
C9	H19	1.090935
C10	H22	1.092074
C10	H23	1.090791
C10	H24	1.091120
C11	H25	1.082840
C11	C13	1.393504
C12	C14	1.387061
C13	C14	1.388870
C13	H26	1.081744
C14	H27	1.083052
C16	H31	1.090752
C16	H29	1.086388
C16	H30	1.090201

Solvation input


CPCM Dielectric	-0.02868977Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-746.85689750	Eh
Nuclear Repulsion	1133.42517327	Eh
Electronic Energy	-1880.28207077	Eh
One Electron Energy	-3267.45461975	Eh
Two Electron Energy	1387.17254898	Eh
Potential Energy	-1490.49590158	Eh
Kinetic Energy	743.63900408	Eh
Virial Ratio	2.00432723
Dispersion correction	-0.012543695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.89108	-4.64223	0.24885
y	9.79862	-9.00533	0.79329
z	-1.72689	2.69073	0.96384
μ [Debye]			3.23540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-746.8568975	Eh
Final Single Point Energy	-746.8694412
CPCM Dielectric	-0.02868977	Eh
Nuclear Repulsion	1133.42517327	Eh
Dispersion correction	-0.012543695	Eh

Report data

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