flamprop-m_CONF11_octanol

Title:	flamprop-m_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379408
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13ClFNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flamprop-m_CONF11_octanol
Cl	-1.460312	3.270033	-1.753088
F	-3.492660	2.488457	0.169615
O	2.240671	-2.374728	0.945255
O	2.975916	0.047465	-1.203026
O	4.054178	1.628799	-0.057271
N	1.179307	-0.393955	0.685462
C	2.377960	0.341127	1.078143
C	-0.034760	0.321122	0.527275
C	1.247027	-1.754081	0.606186
C	2.091606	1.508951	2.009323
C	0.063723	-2.483291	0.064770
C	3.219107	0.762573	-0.116606
C	-0.143792	1.301779	-0.451133
C	-1.102577	0.079668	1.383321
C	-1.311026	2.037067	-0.561481
C	-2.281033	0.794960	1.253031
C	-0.493027	-2.160179	-1.169307
C	-0.414854	-3.581353	0.773558
C	-2.373343	1.775014	0.287289
C	-1.532084	-2.923243	-1.680156
C	-1.469377	-4.327130	0.270352
C	-2.028116	-4.000380	-0.958034
H	3.008781	-0.364178	1.627855
H	1.498093	1.170965	2.858133
H	3.027778	1.899933	2.402625
H	1.563844	2.328311	1.523247
H	0.666875	1.495866	-1.139820
H	-1.016776	-0.669665	2.158997
H	-3.118484	0.606819	1.912083
H	-0.107344	-1.328065	-1.744360
H	0.025973	-3.845557	1.726662
H	-1.954347	-2.675933	-2.645380
H	-1.849142	-5.169229	0.834211
H	-2.844691	-4.588950	-1.355650
H	3.568936	0.319011	-1.922051

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	C15	1.721168
F2	C19	1.332561
O3	C9	1.219631
O4	H35	0.970776
O4	C12	1.323189
O5	C12	1.204662
N6	C8	1.417856
N6	C9	1.364116
N6	C7	1.459902
C7	C12	1.520714
C7	C10	1.520825
C7	H23	1.094337
C8	C14	1.389729
C8	C13	1.389553
C9	C11	1.491673
C10	H26	1.089107
C10	H25	1.088104
C10	H24	1.089482
C11	C18	1.391818
C11	C17	1.391876
C13	C15	1.383929
C13	H27	1.081268
C14	H28	1.081913
C14	C16	1.384694
C15	C19	1.384774
C16	C19	1.379016
C16	H29	1.082160
C17	H30	1.082521
C17	C20	1.386677
C18	C21	1.386152
C18	H31	1.082839
C20	C22	1.388428
C20	H32	1.082186
C21	C22	1.388484
C21	H33	1.082261
C22	H34	1.082270

Solvation input


CPCM Dielectric	-0.03570321Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.15793885	Eh
Nuclear Repulsion	1950.46043951	Eh
Electronic Energy	-3408.61837836	Eh
One Electron Energy	-5873.89602123	Eh
Two Electron Energy	2465.27764287	Eh
Potential Energy	-2911.58329291	Eh
Kinetic Energy	1453.42535407	Eh
Virial Ratio	2.00325616
Dispersion correction	-0.020124989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.68928	-9.10185	-1.41257
y	-16.48006	16.12627	-0.35380
z	8.30173	-8.25848	0.04325
μ [Debye]			3.70300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15793885	Eh
Final Single Point Energy	-1458.17806384
CPCM Dielectric	-0.03570321	Eh
Nuclear Repulsion	1950.46043951	Eh
Dispersion correction	-0.020124989	Eh

Report data

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