iodocarb_CONF20_octanol

Title:	iodocarb_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398187
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H12INO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

24
iodocarb_CONF20_octanol
I	2.516067	-0.058596	0.278771
O	-2.209311	1.968256	-0.917530
O	-2.467694	1.159225	1.171568
N	-3.588171	0.264197	-0.593060
C	-3.071156	-1.970549	0.386364
C	-2.413868	-2.526102	-0.870340
C	-4.110088	-0.886531	0.118995
C	-1.362124	-3.580076	-0.557921
C	-2.735218	1.118537	-0.011996
C	-1.108849	2.749827	-0.471880
C	0.058788	1.914702	-0.219834
C	0.992370	1.178442	-0.030660
H	-3.569774	-2.780175	0.928127
H	-2.302858	-1.583323	1.061444
H	-1.944923	-1.714319	-1.433987
H	-3.179919	-2.951808	-1.526278
H	-4.557186	-0.555249	1.057167
H	-4.922488	-1.287524	-0.487968
H	-0.907956	-3.973580	-1.468558
H	-0.558576	-3.166600	0.055156
H	-1.788672	-4.424171	-0.012234
H	-3.625230	0.249436	-1.600848
H	-0.901216	3.450899	-1.280584
H	-1.360723	3.336881	0.414336

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
I1	C12	1.986873
O2	C10	1.421434
O2	C9	1.348552
O3	C9	1.214104
N4	C7	1.450377
N4	C9	1.339799
N4	H22	1.008577
C5	C7	1.525110
C5	H14	1.093599
C5	H13	1.094359
C5	C6	1.523145
C6	H16	1.094675
C6	C8	1.521392
C6	H15	1.093892
C7	H17	1.090785
C7	H18	1.090501
C8	H20	1.092023
C8	H21	1.091885
C8	H19	1.091042
C10	C11	1.457511
C10	H23	1.090236
C10	H24	1.092452
C11	C12	1.203927

Solvation input


CPCM Dielectric	-0.02415661Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
I	1.9800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-815.08305062	Eh
Nuclear Repulsion	837.27002920	Eh
Electronic Energy	-1652.35307982	Eh
One Electron Energy	-2884.38454700	Eh
Two Electron Energy	1232.03146719	Eh
Potential Energy	-1443.68903842	Eh
Kinetic Energy	628.60598780	Eh
Virial Ratio	2.29665174
Dispersion correction	-0.009368619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-210.59431	210.38028	-0.21403
y	-8.68073	8.07843	-0.60231
z	-22.74960	21.45172	-1.29788
μ [Debye]			3.67734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-815.08305062	Eh
Final Single Point Energy	-815.09241923
CPCM Dielectric	-0.02415661	Eh
Nuclear Repulsion	837.2700292	Eh
Dispersion correction	-0.009368619	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License