clomeprop_CONF28_octanol

Title:	clomeprop_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377903
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_CONF28_octanol
Cl	-1.205440	1.716556	-0.995373
Cl	-5.820400	-0.759488	0.412158
O	0.027180	-0.634173	0.213907
O	2.820887	-0.749462	-1.938377
N	2.517713	0.013460	0.189343
C	0.676804	-1.060036	-0.983944
C	-1.329027	-0.664714	0.224740
C	2.120237	-0.568758	-0.957994
C	0.644988	-2.570641	-1.137218
C	-3.465863	0.410868	-0.290467
C	-2.069096	0.384606	-0.312329
C	-1.994602	-1.724214	0.818994
C	3.780651	0.498260	0.547583
C	-4.090634	-0.680770	0.314396
C	-3.375199	-1.731220	0.867977
C	-4.208788	1.565871	-0.884271
C	3.903196	1.011496	1.841224
C	4.896489	0.491893	-0.289932
C	5.114047	1.505947	2.292102
C	6.105047	0.991396	0.177985
C	6.227388	1.499021	1.462074
H	0.203498	-0.596712	-1.856328
H	1.138514	-3.067266	-0.300901
H	1.146863	-2.862523	-2.058243
H	-0.380939	-2.933217	-1.202316
H	1.807598	0.104390	0.902015
H	-1.429258	-2.536928	1.255586
H	-3.892702	-2.557707	1.334651
H	-3.980559	2.491781	-0.354180
H	-5.284732	1.424272	-0.846865
H	-3.932860	1.714042	-1.928720
H	3.042442	1.020253	2.500171
H	4.837429	0.105928	-1.294265
H	5.185430	1.896853	3.298828
H	6.963076	0.979560	-0.481948
H	7.175721	1.884128	1.812673

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	1.728161
Cl2	C14	1.734314
O3	C6	1.427662
O3	C7	1.356594
O4	C8	1.218489
N5	C13	1.399421
N5	H26	1.010165
N5	C8	1.346606
C6	C8	1.524968
C6	C9	1.518694
C6	H22	1.095327
C7	C12	1.385160
C7	C11	1.391840
C9	H25	1.090057
C9	H23	1.090702
C9	H24	1.088743
C10	C11	1.397185
C10	C16	1.496186
C10	C14	1.395662
C12	H27	1.082003
C12	C15	1.381483
C13	C17	1.397117
C13	C18	1.395194
C14	C15	1.386270
C15	H28	1.081053
C16	H30	1.085866
C16	H31	1.090397
C16	H29	1.091052
C17	C19	1.383450
C17	H32	1.084060
C18	H33	1.077563
C18	C20	1.388907
C19	H34	1.082312
C19	C21	1.388713
C20	H35	1.082527
C20	C21	1.386194
C21	H36	1.081925

Solvation input


CPCM Dielectric	-0.02152662Eh
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	-1744.46362960	Eh
Nuclear Repulsion	1847.83947766	Eh
Electronic Energy	-3592.30310726	Eh
One Electron Energy	-6063.58849872	Eh
Two Electron Energy	2471.28539146	Eh
Potential Energy	-3484.00131532	Eh
Kinetic Energy	1739.53768572	Eh
Virial Ratio	2.00283175
Dispersion correction	-0.016963930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.31321	-22.22047	-0.90726
y	-4.10354	3.79260	-0.31094
z	1.50775	-0.24844	1.25931
μ [Debye]			4.02349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.4636296	Eh
Final Single Point Energy	-1744.48059353
CPCM Dielectric	-0.02152662	Eh
Nuclear Repulsion	1847.83947766	Eh
Dispersion correction	-0.016963930	Eh

Report data

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