Carbofuran_CONF1_octanol

Title:	Carbofuran_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386845
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_CONF1_octanol
O	0.558231	0.983238	-0.546514
O	-1.554454	-0.917334	-0.737575
O	-1.888538	0.170289	1.215683
N	-3.411006	0.250464	-0.478207
C	1.763925	1.689720	-0.116980
C	2.832263	0.584315	0.066034
C	2.005426	-0.664335	0.105493
C	0.717832	-0.318520	-0.270202
C	2.119519	2.686253	-1.198548
C	1.434441	2.370244	1.199897
C	2.316772	-1.978665	0.398934
C	-0.287502	-1.267108	-0.336055
C	1.314281	-2.942379	0.315830
C	0.019020	-2.586639	-0.041272
C	-2.269302	-0.121839	0.104253
C	-4.408569	1.065607	0.168728
H	3.414587	0.740401	0.975605
H	3.538258	0.564366	-0.769198
H	2.305650	2.187882	-2.151137
H	1.326670	3.422072	-1.342364
H	3.026212	3.226352	-0.923526
H	1.158711	1.643073	1.966541
H	2.300206	2.925051	1.563914
H	0.609172	3.074835	1.085338
H	3.322808	-2.258544	0.685628
H	1.537773	-3.976709	0.540771
H	-0.761026	-3.336186	-0.093783
H	-3.600846	-0.074125	-1.413794
H	-4.037772	1.424676	1.124354
H	-5.324665	0.501060	0.346333
H	-4.651117	1.930553	-0.448071

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	1.340296
O1	C5	1.461956
O2	C12	1.374310
O2	C15	1.361064
O3	C15	1.210618
N4	C16	1.441567
N4	H28	1.008325
N4	C15	1.334675
C5	C10	1.518498
C5	C9	1.513048
C5	C6	1.548147
C6	H17	1.091230
C6	H18	1.093819
C6	C7	1.498113
C7	C11	1.382211
C7	C8	1.385147
C8	C12	1.383782
C9	H21	1.090613
C9	H19	1.091075
C9	H20	1.091202
C10	H22	1.092038
C10	H23	1.090811
C10	H24	1.091165
C11	C13	1.393068
C11	H25	1.082882
C12	C14	1.386367
C13	H26	1.081844
C13	C14	1.389883
C14	H27	1.083074
C16	H29	1.086113
C16	H30	1.090637
C16	H31	1.089680

Solvation input


CPCM Dielectric	-0.02712607Eh
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	-746.85640467	Eh
Nuclear Repulsion	1143.80250880	Eh
Electronic Energy	-1890.65891347	Eh
One Electron Energy	-3288.33057151	Eh
Two Electron Energy	1397.67165805	Eh
Potential Energy	-1490.49921355	Eh
Kinetic Energy	743.64280888	Eh
Virial Ratio	2.00432142
Dispersion correction	-0.012901112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.77887	-3.69752	0.08135
y	11.15841	-10.66523	0.49318
z	1.19203	-2.10459	-0.91257
μ [Debye]			2.64473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-746.85640467	Eh
Final Single Point Energy	-746.86930578
CPCM Dielectric	-0.02712607	Eh
Nuclear Repulsion	1143.8025088	Eh
Dispersion correction	-0.012901112	Eh

Report data

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