flamprop-m_CONF2_octanol

Title:	flamprop-m_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379404
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_CONF2_octanol
Cl	-2.964436	1.279185	2.060728
F	-3.360172	2.914472	-0.300276
O	2.503090	-1.762174	0.075154
O	4.603772	0.676433	1.030467
O	2.631369	0.523017	2.062046
N	1.402126	0.143544	-0.389665
C	2.658923	0.882643	-0.314874
C	0.184603	0.868385	-0.358838
C	1.456949	-1.206510	-0.219925
C	3.566529	0.645266	-1.512988
C	0.210303	-1.993908	-0.432263
C	3.282706	0.647417	1.056132
C	-0.669237	0.745280	0.731090
C	-0.145428	1.717571	-1.408521
C	-1.871356	1.431692	0.739017
C	-1.336540	2.423991	-1.386612
C	-0.114166	-2.982972	0.491660
C	-0.582887	-1.815218	-1.562262
C	-2.196743	2.263319	-0.319555
C	-1.244282	-3.764055	0.303866
C	-1.698627	-2.614134	-1.758415
C	-2.036840	-3.581570	-0.821518
H	2.389749	1.943155	-0.313614
H	4.409408	1.334681	-1.497810
H	3.956432	-0.369386	-1.561225
H	3.008300	0.840328	-2.428695
H	-0.402688	0.112454	1.567582
H	0.520528	1.817042	-2.256305
H	-1.605827	3.083110	-2.201882
H	0.506526	-3.131708	1.366418
H	-0.326762	-1.066777	-2.301109
H	-1.503329	-4.518624	1.035275
H	-2.306687	-2.478102	-2.643236
H	-2.915306	-4.196160	-0.970721
H	4.957785	0.578471	1.927930

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	1.721918
F2	C19	1.333394
O3	C9	1.220756
O4	C12	1.321634
O4	H35	0.969722
O5	C12	1.204815
N6	C9	1.361787
N6	C7	1.459931
N6	C8	1.417289
C7	C10	1.521701
C7	C12	1.524498
C7	H23	1.094140
C8	C14	1.389918
C8	C13	1.390015
C9	C11	1.489701
C10	H26	1.090040
C10	H24	1.089022
C10	H25	1.088058
C11	C17	1.391819
C11	C18	1.392113
C13	H27	1.082237
C13	C15	1.384310
C14	C16	1.385012
C14	H28	1.082649
C15	C19	1.384939
C16	H29	1.082413
C16	C19	1.379991
C17	H30	1.082858
C17	C20	1.386549
C18	H31	1.082432
C18	C21	1.386225
C20	H32	1.082330
C20	C22	1.388502
C21	H33	1.082197
C21	C22	1.388559
C22	H34	1.082444

Solvation input


CPCM Dielectric	-0.03663527Eh
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	-1458.15918476	Eh
Nuclear Repulsion	1951.56805256	Eh
Electronic Energy	-3409.72723732	Eh
One Electron Energy	-5877.29040722	Eh
Two Electron Energy	2467.56316990	Eh
Potential Energy	-2911.57449849	Eh
Kinetic Energy	1453.41531373	Eh
Virial Ratio	2.00326395
Dispersion correction	-0.019722496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.93509	-16.71380	0.22129
y	-10.46084	11.45113	0.99029
z	-12.73171	11.03963	-1.69209
μ [Debye]			5.01501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15918476	Eh
Final Single Point Energy	-1458.17890726
CPCM Dielectric	-0.03663527	Eh
Nuclear Repulsion	1951.56805256	Eh
Dispersion correction	-0.019722496	Eh

Report data

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