iodocarb_CONF27_octanol

Title:	iodocarb_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398183
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_CONF27_octanol
I	3.057519	0.785674	-0.026882
O	-2.275593	1.349647	-0.483857
O	-2.029959	0.045629	1.339197
N	-3.540258	-0.452969	-0.286644
C	-3.155781	-2.903019	-0.149143
C	-3.604411	-4.211793	0.494396
C	-3.998846	-1.706355	0.275161
C	-5.013578	-4.645158	0.112748
C	-2.572149	0.278529	0.278068
C	-1.343574	2.277010	0.052806
C	0.028232	1.786202	0.024661
C	1.172451	1.412251	-0.003078
H	-2.112594	-2.711332	0.116366
H	-3.189158	-2.998231	-1.239224
H	-3.530548	-4.124982	1.582764
H	-2.900276	-4.996477	0.207281
H	-4.013697	-1.622858	1.363288
H	-5.034304	-1.834048	-0.040186
H	-5.774851	-3.966305	0.499822
H	-5.134909	-4.691787	-0.971780
H	-5.238767	-5.636399	0.508807
H	-3.877596	-0.187127	-1.198430
H	-1.426455	3.164025	-0.575979
H	-1.616117	2.572280	1.069230

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	1.986617
O2	C10	1.420095
O2	C9	1.347505
O3	C9	1.214169
N4	H22	1.007880
N4	C7	1.448069
N4	C9	1.338366
C5	H13	1.093379
C5	H14	1.094740
C5	C7	1.524073
C5	C6	1.525877
C6	C8	1.522896
C6	H15	1.094320
C6	H16	1.092689
C7	H18	1.089919
C7	H17	1.091427
C8	H19	1.090965
C8	H20	1.092290
C8	H21	1.090931
C10	C11	1.457236
C10	H24	1.092969
C10	H23	1.090429
C11	C12	1.204095

Solvation input


CPCM Dielectric	-0.02507281Eh
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	-815.08330547	Eh
Nuclear Repulsion	793.84675420	Eh
Electronic Energy	-1608.93005966	Eh
One Electron Energy	-2797.61773966	Eh
Two Electron Energy	1188.68768000	Eh
Potential Energy	-1443.68295136	Eh
Kinetic Energy	628.59964589	Eh
Virial Ratio	2.29666523
Dispersion correction	-0.008052475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-262.33219	261.57873	-0.75346
y	-83.26033	83.16626	-0.09408
z	7.69747	-8.81974	-1.12226
μ [Debye]			3.44413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-815.08330547	Eh
Final Single Point Energy	-815.09135794
CPCM Dielectric	-0.02507281	Eh
Nuclear Repulsion	793.8467542	Eh
Dispersion correction	-0.008052475	Eh

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