Carbofuran_CONF10_octanol

Title:	Carbofuran_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386844
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_CONF10_octanol
O	0.660462	1.186062	0.189201
O	-1.426606	-0.411344	1.257064
O	-3.422885	0.501195	1.123525
N	-2.550931	-0.408600	-0.751730
C	1.997254	1.664916	-0.168889
C	2.683739	0.454868	-0.843666
C	1.826366	-0.691007	-0.401525
C	0.679938	-0.152816	0.164383
C	1.826249	2.850215	-1.093016
C	2.697257	2.048990	1.123047
C	1.979024	-2.059834	-0.499704
C	-0.327975	-0.970718	0.645789
C	0.966835	-2.889372	-0.019016
C	-0.179597	-2.348568	0.546943
C	-2.528800	-0.070402	0.540562
C	-3.674267	-0.056517	-1.589230
H	3.724781	0.360601	-0.531407
H	2.680453	0.546161	-1.933881
H	1.278956	2.575697	-1.995968
H	1.295066	3.667015	-0.601857
H	2.803363	3.226701	-1.397678
H	2.150289	2.830659	1.652430
H	2.801878	1.191873	1.791462
H	3.698045	2.426895	0.910132
H	2.871260	-2.486033	-0.940957
H	1.070662	-3.964052	-0.084816
H	-0.962091	-2.993486	0.927553
H	-1.764548	-0.867151	-1.183509
H	-3.743440	1.020846	-1.750530
H	-4.614542	-0.405626	-1.162863
H	-3.542470	-0.537983	-2.554948

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	1.339250
O1	C5	1.464426
O2	C12	1.376062
O2	C15	1.358105
O3	C15	1.210767
N4	C16	1.444733
N4	C15	1.335996
N4	H28	1.007522
C5	C10	1.518755
C5	C9	1.512675
C5	C6	1.546222
C6	H17	1.090945
C6	H18	1.094036
C6	C7	1.497867
C7	C11	1.380808
C7	C8	1.387155
C8	C12	1.384415
C9	H20	1.091125
C9	H21	1.090556
C9	H19	1.090968
C10	H24	1.090744
C10	H22	1.091067
C10	H23	1.091959
C11	H25	1.082790
C11	C13	1.394174
C12	C14	1.389337
C13	H26	1.081687
C13	C14	1.388195
C14	H27	1.083088
C16	H29	1.091565
C16	H30	1.089855
C16	H31	1.087102

Solvation input


CPCM Dielectric	-0.03166226Eh
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	-746.85278640	Eh
Nuclear Repulsion	1139.58795603	Eh
Electronic Energy	-1886.44074243	Eh
One Electron Energy	-3278.31277455	Eh
Two Electron Energy	1391.87203212	Eh
Potential Energy	-1490.47945837	Eh
Kinetic Energy	743.62667197	Eh
Virial Ratio	2.00433835
Dispersion correction	-0.013195405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.90855	-6.48110	2.42746
y	6.54155	-7.32483	-0.78328
z	-8.43546	5.90043	-2.53503
μ [Debye]			9.14074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-746.8527864	Eh
Final Single Point Energy	-746.8659818
CPCM Dielectric	-0.03166226	Eh
Nuclear Repulsion	1139.58795603	Eh
Dispersion correction	-0.013195405	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License