ofurace_CONF4_octanol

Title:	ofurace_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379946
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
ofurace_CONF4_octanol
Cl	-1.066424	-1.471665	2.559791
O	3.693629	0.703657	-0.436767
O	2.549079	0.862201	1.451214
O	1.699990	-1.800692	0.451777
N	0.280953	-0.164956	-0.152685
C	1.379772	0.604967	-0.690551
C	2.016525	0.102201	-1.984143
C	3.438484	0.627487	-1.850961
C	-1.047934	0.308125	-0.379005
C	2.564599	0.715833	0.261932
C	-1.567827	1.299625	0.459410
C	-1.778070	-0.192954	-1.464349
C	0.561523	-1.368514	0.401810
C	-2.850241	1.774659	0.200224
C	-3.060629	0.302317	-1.680472
C	-0.788345	1.891179	1.594629
C	-1.232063	-1.218003	-2.416148
C	-0.589684	-2.164776	0.981960
C	-3.593300	1.280413	-0.857548
H	1.020006	1.628010	-0.839647
H	1.525027	0.492022	-2.873171
H	2.008013	-0.985856	-2.034728
H	4.188584	-0.024122	-2.294128
H	3.547881	1.628415	-2.271462
H	-3.270056	2.539567	0.842559
H	-3.643696	-0.081809	-2.508901
H	-0.360821	2.855137	1.306502
H	-1.440349	2.076652	2.448444
H	0.028286	1.260154	1.932419
H	-0.816694	-0.736725	-3.305058
H	-0.444818	-1.843235	-1.998687
H	-2.024978	-1.883541	-2.757841
H	-1.472453	-2.185813	0.347620
H	-0.253981	-3.183831	1.154039
H	-4.591236	1.657406	-1.041667

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	C18	1.788081
O2	C10	1.327794
O2	C8	1.439043
O3	C10	1.198356
O4	C13	1.218762
N5	C6	1.445505
N5	C13	1.354524
N5	C9	1.428624
C6	C10	1.524247
C6	H20	1.094659
C6	C7	1.526960
C7	H21	1.088072
C7	H22	1.089266
C7	C8	1.521719
C8	H24	1.091167
C8	H23	1.087953
C9	C11	1.398678
C9	C12	1.400768
C11	C16	1.498750
C11	C14	1.391912
C12	C15	1.391747
C12	C17	1.501589
C13	C18	1.515218
C14	C19	1.383943
C14	H25	1.083477
C15	C19	1.384779
C15	H26	1.083427
C16	H28	1.090188
C16	H29	1.085901
C16	H27	1.093165
C17	H31	1.088551
C17	H30	1.092850
C17	H32	1.090142
C18	H33	1.087249
C18	H34	1.086637
C19	H35	1.082543

Solvation input


CPCM Dielectric	-0.03650726Eh
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	-1283.88977737	Eh
Nuclear Repulsion	1679.49633838	Eh
Electronic Energy	-2963.38611575	Eh
One Electron Energy	-5094.94512179	Eh
Two Electron Energy	2131.55900604	Eh
Potential Energy	-2563.54615014	Eh
Kinetic Energy	1279.65637278	Eh
Virial Ratio	2.00330824
Dispersion correction	-0.021300774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.49450	2.53366	-1.96084
y	5.34554	-4.80705	0.53849
z	-16.88336	13.38582	-3.49754
μ [Debye]			10.28334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1283.88977737	Eh
Final Single Point Energy	-1283.91107814
CPCM Dielectric	-0.03650726	Eh
Nuclear Repulsion	1679.49633838	Eh
Dispersion correction	-0.021300774	Eh

Report data

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