clomeprop_CONF27_octanol

Title:	clomeprop_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377904
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_CONF27_octanol
Cl	-1.110245	1.731594	-0.811755
Cl	-5.823950	-0.696875	0.328608
O	0.026805	-0.752203	0.204687
O	2.814489	-0.715991	-1.962703
N	2.490089	-0.007765	0.180294
C	0.672514	-1.085037	-1.025061
C	-1.329200	-0.737479	0.201360
C	2.107447	-0.571946	-0.980855
C	0.656552	-2.582112	-1.275998
C	-3.422425	0.448845	-0.247003
C	-2.027322	0.377843	-0.253037
C	-2.037467	-1.820565	0.695489
C	3.743738	0.489202	0.554199
C	-4.090913	-0.668410	0.255699
C	-3.418236	-1.784887	0.727136
C	-4.117610	1.673648	-0.750343
C	3.853215	0.973564	1.860037
C	4.862927	0.520615	-0.278110
C	5.054231	1.475342	2.328537
C	6.061565	1.027170	0.207481
C	6.171107	1.505302	1.503903
H	0.182802	-0.573188	-1.860715
H	1.158136	-3.126752	-0.475306
H	1.155513	-2.810219	-2.216667
H	-0.367146	-2.948195	-1.358770
H	1.777484	0.047682	0.894225
H	-1.505917	-2.686153	1.067991
H	-3.968973	-2.629781	1.116076
H	-5.197860	1.564870	-0.740759
H	-3.818757	1.900422	-1.773971
H	-3.869429	2.543255	-0.140338
H	2.990292	0.952833	2.515742
H	4.815594	0.158507	-1.291770
H	5.114718	1.843005	3.344654
H	6.922130	1.044158	-0.448952
H	7.111983	1.896145	1.867816

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	1.727958
Cl2	C14	1.734804
O3	C6	1.428285
O3	C7	1.356089
O4	C8	1.218476
N5	C13	1.399435
N5	H26	1.010236
N5	C8	1.346470
C6	C8	1.524549
C6	C9	1.518044
C6	H22	1.095502
C7	C12	1.385237
C7	C11	1.392047
C9	H25	1.090333
C9	H23	1.090563
C9	H24	1.088969
C10	C14	1.395652
C10	C11	1.396922
C10	C16	1.495585
C12	H27	1.081918
C12	C15	1.381592
C13	C18	1.395102
C13	C17	1.397070
C14	C15	1.386098
C15	H28	1.080940
C16	H29	1.085755
C16	H30	1.090208
C16	H31	1.090833
C17	C19	1.383370
C17	H32	1.083981
C18	C20	1.388931
C18	H33	1.077436
C19	H34	1.082279
C19	C21	1.388644
C20	C21	1.386117
C20	H35	1.082481
C21	H36	1.081868

Solvation input


CPCM Dielectric	-0.02144701Eh
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	-1744.46371590	Eh
Nuclear Repulsion	1851.28862923	Eh
Electronic Energy	-3595.75234512	Eh
One Electron Energy	-6070.48992321	Eh
Two Electron Energy	2474.73757808	Eh
Potential Energy	-3484.00701631	Eh
Kinetic Energy	1739.54330041	Eh
Virial Ratio	2.00282857
Dispersion correction	-0.017031767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.08635	-22.02058	-0.93423
y	-4.09904	3.76958	-0.32946
z	1.08859	0.11678	1.20536
μ [Debye]			3.96571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.4637159	Eh
Final Single Point Energy	-1744.48074766
CPCM Dielectric	-0.02144701	Eh
Nuclear Repulsion	1851.28862923	Eh
Dispersion correction	-0.017031767	Eh

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