clomeprop_CONF12_octanol

Title:	clomeprop_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377911
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
clomeprop_CONF12_octanol
Cl	-0.887443	-0.268055	2.039005
Cl	-5.033214	1.431836	-1.011850
O	-0.188273	-1.757398	-0.265497
O	2.723498	-0.942656	-2.119407
N	2.128995	-0.481571	0.034022
C	0.760671	-1.990533	-1.299981
C	-1.287945	-1.009525	-0.502900
C	1.971087	-1.065361	-1.169772
C	1.198835	-3.441658	-1.226182
C	-2.924687	0.550418	0.438836
C	-1.771227	-0.225400	0.548048
C	-1.988640	-1.028587	-1.699555
C	3.144367	0.374323	0.478521
C	-3.585833	0.504073	-0.789898
C	-3.135029	-0.269021	-1.842605
C	-3.452058	1.399862	1.551527
C	4.253741	0.744460	-0.281460
C	3.014052	0.872106	1.777321
C	5.204397	1.595984	0.266623
C	3.970339	1.717694	2.309927
C	5.076136	2.087582	1.556022
H	0.334929	-1.792010	-2.285350
H	1.634115	-3.678235	-0.254770
H	1.940668	-3.650617	-1.995123
H	0.346615	-4.099409	-1.395355
H	1.424273	-0.698144	0.724415
H	-1.668794	-1.647585	-2.526344
H	-3.677936	-0.294117	-2.777063
H	-4.438199	1.056386	1.867152
H	-3.559588	2.435748	1.229071
H	-2.806830	1.393686	2.424249
H	4.390445	0.381522	-1.286498
H	2.155867	0.595586	2.378773
H	6.060332	1.874167	-0.334743
H	3.845931	2.088028	3.319071
H	5.826126	2.748985	1.968855

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.733738
Cl2	C14	1.733470
O3	C7	1.350908
O3	C6	1.423026
O4	C8	1.217779
N5	C13	1.400398
N5	H26	1.010039
N5	C8	1.347170
C6	C9	1.517629
C6	H22	1.091613
C6	C8	1.529053
C7	C12	1.386838
C7	C11	1.397464
C9	H23	1.090449
C9	H24	1.088692
C9	H25	1.089741
C10	C11	1.394378
C10	C14	1.396083
C10	C16	1.495913
C12	H27	1.081222
C12	C15	1.382610
C13	C18	1.397015
C13	C17	1.394734
C14	C15	1.381698
C15	H28	1.081013
C16	H30	1.090230
C16	H31	1.085358
C16	H29	1.090903
C17	C19	1.388969
C17	H32	1.077271
C18	H33	1.083831
C18	C20	1.383175
C19	H34	1.082429
C19	C21	1.385882
C20	H35	1.082126
C20	C21	1.388516
C21	H36	1.081836

Solvation input


CPCM Dielectric	-0.02073910Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1744.46342552	Eh
Nuclear Repulsion	1884.30355689	Eh
Electronic Energy	-3628.76698241	Eh
One Electron Energy	-6136.42185459	Eh
Two Electron Energy	2507.65487218	Eh
Potential Energy	-3483.99830418	Eh
Kinetic Energy	1739.53487866	Eh
Virial Ratio	2.00283326
Dispersion correction	-0.017479898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.14887	-19.90905	-0.76018
y	-4.61030	4.14767	-0.46263
z	-0.46414	1.05229	0.58815
μ [Debye]			2.71131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.46342552	Eh
Final Single Point Energy	-1744.48090542
CPCM Dielectric	-0.0207391	Eh
Nuclear Repulsion	1884.30355689	Eh
Dispersion correction	-0.017479898	Eh

Report data

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