ofurace_CONF5_octanol

Title:	ofurace_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379945
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_CONF5_octanol
Cl	-1.004322	-1.511028	2.491395
O	3.670524	0.534418	-0.383011
O	2.543734	1.101220	1.433322
O	1.765854	-1.678304	0.351154
N	0.279831	-0.081233	-0.166556
C	1.353792	0.753204	-0.676632
C	1.966486	0.354471	-2.022540
C	3.420900	0.019355	-1.695914
C	-1.067031	0.345423	-0.376298
C	2.551307	0.795638	0.273190
C	-1.616451	1.303317	0.482890
C	-1.791761	-0.169906	-1.458979
C	0.608306	-1.292863	0.332549
C	-2.917305	1.735689	0.242167
C	-3.092705	0.282980	-1.656406
C	-0.852776	1.898309	1.626719
C	-1.231204	-1.172973	-2.425801
C	-0.500720	-2.154145	0.899837
C	-3.651735	1.231000	-0.816592
H	0.961743	1.770182	-0.723466
H	1.907077	1.190047	-2.717798
H	1.461979	-0.490628	-2.484166
H	3.606394	-1.054420	-1.683473
H	4.129758	0.487066	-2.375977
H	-3.359319	2.473606	0.900887
H	-3.669648	-0.112391	-2.483735
H	-0.001543	1.299312	1.934907
H	-0.477429	2.890811	1.365420
H	-1.501539	2.023543	2.493728
H	-0.408464	-1.765716	-2.031594
H	-2.005189	-1.871303	-2.743215
H	-0.862644	-0.676803	-3.326248
H	-1.383692	-2.204355	0.267715
H	-0.118434	-3.159583	1.052885
H	-4.664206	1.574079	-0.986532

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	1.788930
O2	C10	1.323436
O2	C8	1.432242
O3	C10	1.199727
O4	C13	1.220176
N5	C13	1.350944
N5	C6	1.452534
N5	C9	1.428308
C6	C7	1.531617
C6	H20	1.090935
C6	C10	1.529054
C7	H21	1.088623
C7	C8	1.527844
C7	H22	1.087115
C8	H23	1.089750
C8	H24	1.087988
C9	C11	1.399152
C9	C12	1.401069
C11	C16	1.498519
C11	C14	1.391803
C12	C15	1.391596
C12	C17	1.501703
C13	C18	1.514451
C14	C19	1.383860
C14	H25	1.083425
C15	C19	1.384393
C15	H26	1.083353
C16	H28	1.092805
C16	H29	1.090083
C16	H27	1.085530
C17	H32	1.092166
C17	H31	1.089711
C17	H30	1.087954
C18	H33	1.087078
C18	H34	1.086495
C19	H35	1.082442

Solvation input


CPCM Dielectric	-0.03460824Eh
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	-1283.88756490	Eh
Nuclear Repulsion	1684.23790558	Eh
Electronic Energy	-2968.12547048	Eh
One Electron Energy	-5104.38994824	Eh
Two Electron Energy	2136.26447776	Eh
Potential Energy	-2563.55872195	Eh
Kinetic Energy	1279.67115704	Eh
Virial Ratio	2.00329492
Dispersion correction	-0.021452116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.89412	2.84692	-2.04720
y	4.53622	-4.42117	0.11505
z	-16.38927	13.02934	-3.35993
μ [Debye]			10.00494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1283.8875649	Eh
Final Single Point Energy	-1283.90901702
CPCM Dielectric	-0.03460824	Eh
Nuclear Repulsion	1684.23790558	Eh
Dispersion correction	-0.021452116	Eh

Report data

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