flamprop-m_CONF19_octanol

Title:	flamprop-m_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379405
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_CONF19_octanol
Cl	-2.910596	2.239493	1.904777
F	-3.091104	2.681012	-0.959939
O	2.483703	-2.225152	0.031102
O	4.438931	1.394255	0.245273
O	3.094661	0.603588	-1.346580
N	1.286323	-0.359163	0.481506
C	2.488098	0.298484	0.979208
C	0.161245	0.428382	0.106138
C	1.410069	-1.648281	0.045679
C	2.202955	1.412516	1.980955
C	0.164196	-2.350426	-0.380085
C	3.348357	0.775982	-0.182814
C	-0.717255	0.890576	1.079032
C	-0.077324	0.722700	-1.231417
C	-1.810303	1.656410	0.715282
C	-1.180743	1.476015	-1.597321
C	0.172569	-3.047514	-1.584654
C	-0.964417	-2.394279	0.434275
C	-2.033912	1.944155	-0.621230
C	-0.952226	-3.751311	-1.988385
C	-2.079298	-3.117119	0.037790
C	-2.079387	-3.786985	-1.178540
H	3.074151	-0.461731	1.502398
H	1.690853	2.266022	1.538577
H	1.599544	1.028936	2.802220
H	3.137357	1.766989	2.411429
H	-0.563580	0.640195	2.119552
H	0.592632	0.358878	-1.996888
H	-1.374674	1.704697	-2.637225
H	1.052550	-3.028664	-2.215375
H	-0.972520	-1.883878	1.388444
H	-0.945981	-4.277175	-2.934304
H	-2.950015	-3.155055	0.679497
H	-2.954906	-4.341176	-1.491839
H	4.982657	1.679598	-0.505973

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	1.722071
F2	C19	1.332418
O3	C9	1.218886
O4	H35	0.970273
O4	C12	1.324716
O5	C12	1.203508
N6	C8	1.423702
N6	C9	1.366413
N6	C7	1.457556
C7	H23	1.093212
C7	C12	1.522611
C7	C10	1.525081
C8	C13	1.389931
C8	C14	1.390177
C9	C11	1.492140
C10	H24	1.089229
C10	H26	1.088148
C10	H25	1.088905
C11	C17	1.391757
C11	C18	1.392434
C13	H27	1.081198
C13	C15	1.383318
C14	C16	1.385245
C14	H28	1.080349
C15	C19	1.385302
C16	C19	1.378335
C16	H29	1.082268
C17	H30	1.082835
C17	C20	1.386900
C18	C21	1.386599
C18	H31	1.082134
C20	H32	1.082282
C20	C22	1.388385
C21	H33	1.082301
C21	C22	1.388589
C22	H34	1.082505

Solvation input


CPCM Dielectric	-0.03478017Eh
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	-1458.15849052	Eh
Nuclear Repulsion	1949.04726347	Eh
Electronic Energy	-3407.20575400	Eh
One Electron Energy	-5871.93464241	Eh
Two Electron Energy	2464.72888841	Eh
Potential Energy	-2911.57848061	Eh
Kinetic Energy	1453.41999008	Eh
Virial Ratio	2.00326024
Dispersion correction	-0.019846604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.91887	-13.05048	-0.13161
y	-12.34605	13.19263	0.84658
z	-1.02691	1.48603	0.45912
μ [Debye]			2.47067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15849052	Eh
Final Single Point Energy	-1458.17833713
CPCM Dielectric	-0.03478017	Eh
Nuclear Repulsion	1949.04726347	Eh
Dispersion correction	-0.019846604	Eh

Report data

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