flamprop-m_CONF1_octanol

Title:	flamprop-m_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379410
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_CONF1_octanol
Cl	-3.480862	1.173589	1.481344
F	-3.058581	2.926995	-0.796179
O	2.304701	-2.108760	0.820353
O	4.789691	1.027911	0.075866
O	3.363897	0.118234	-1.378899
N	1.385082	-0.076446	0.480091
C	2.632639	0.557349	0.884247
C	0.253953	0.710110	0.147982
C	1.362266	-1.438064	0.434355
C	2.446974	1.954155	1.467146
C	0.141583	-2.102258	-0.109546
C	3.612765	0.538350	-0.278762
C	-0.901491	0.594254	0.911117
C	0.290037	1.597536	-0.920760
C	-2.024664	1.330677	0.577124
C	-0.823863	2.358763	-1.233331
C	-0.302950	-1.855749	-1.404770
C	-0.498306	-3.058282	0.672559
C	-1.975414	2.212824	-0.489172
C	-1.391724	-2.553022	-1.905734
C	-1.601938	-3.735163	0.176487
C	-2.049269	-3.484804	-1.113579
H	3.071028	-0.061242	1.672025
H	1.687925	1.931910	2.248009
H	3.376726	2.281551	1.928430
H	2.157882	2.697835	0.726355
H	-0.930450	-0.077331	1.759043
H	1.179974	1.689912	-1.527404
H	-0.803894	3.051414	-2.064586
H	0.205763	-1.132449	-2.029359
H	-0.146940	-3.261317	1.676593
H	-1.727948	-2.366614	-2.917255
H	-2.108941	-4.462733	0.796785
H	-2.905031	-4.020273	-1.503680
H	5.407601	0.998223	-0.671160

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	1.721279
F2	C19	1.333246
O3	C9	1.219431
O4	H35	0.969919
O4	C12	1.323097
O5	C12	1.203634
N6	C8	1.417187
N6	C7	1.456515
N6	C9	1.362577
C7	H23	1.093359
C7	C12	1.521052
C7	C10	1.524897
C8	C14	1.389617
C8	C13	1.389550
C9	C11	1.492330
C10	H26	1.088763
C10	H25	1.088306
C10	H24	1.089219
C11	C17	1.391396
C11	C18	1.391089
C13	C15	1.383975
C13	H27	1.082055
C14	H28	1.080989
C14	C16	1.384897
C15	C19	1.384773
C16	H29	1.082196
C16	C19	1.378819
C17	C20	1.386573
C17	H30	1.082619
C18	C21	1.386456
C18	H31	1.082943
C20	H32	1.082113
C20	C22	1.388558
C21	H33	1.082211
C21	C22	1.388184
C22	H34	1.082236

Solvation input


CPCM Dielectric	-0.03561827Eh
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	-1458.15887961	Eh
Nuclear Repulsion	1954.30040392	Eh
Electronic Energy	-3412.45928353	Eh
One Electron Energy	-5882.41087036	Eh
Two Electron Energy	2469.95158683	Eh
Potential Energy	-2911.59396941	Eh
Kinetic Energy	1453.43508980	Eh
Virial Ratio	2.00325009
Dispersion correction	-0.020231559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.49148	-15.19206	0.29942
y	-6.90873	8.43464	1.52591
z	-1.48493	1.48273	-0.00220
μ [Debye]			3.95252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15887961	Eh
Final Single Point Energy	-1458.17911117
CPCM Dielectric	-0.03561827	Eh
Nuclear Repulsion	1954.30040392	Eh
Dispersion correction	-0.020231559	Eh

Report data

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