flamprop-m_CONF30_octanol

Title:	flamprop-m_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379400
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_CONF30_octanol
Cl	-2.222217	2.228544	-2.099257
F	-3.461486	2.642255	0.493872
O	2.423051	-1.998392	0.152749
O	4.629854	0.732107	0.059389
O	2.862213	0.699002	-1.303636
N	1.263166	-0.180262	0.799271
C	2.528670	0.488158	1.083317
C	0.048341	0.554502	0.723530
C	1.345470	-1.454395	0.331116
C	2.358473	1.864968	1.716010
C	0.068478	-2.172487	0.050765
C	3.335650	0.629820	-0.198650
C	-0.418243	0.988596	-0.510356
C	-0.671646	0.834412	1.877211
C	-1.611175	1.687287	-0.583983
C	-1.858167	1.544140	1.805436
C	-0.152698	-2.667692	-1.230250
C	-0.856907	-2.420156	1.059814
C	-2.318821	1.962378	0.574501
C	-1.309231	-3.381805	-1.506321
C	-2.000549	-3.154521	0.785061
C	-2.232531	-3.628398	-0.499335
H	3.095250	-0.134150	1.779025
H	1.810350	1.796658	2.654093
H	3.340845	2.275571	1.946041
H	1.844458	2.567030	1.060409
H	0.142939	0.779719	-1.410918
H	-0.313629	0.486185	2.836474
H	-2.428937	1.765754	2.697644
H	0.569335	-2.482420	-2.015851
H	-0.680991	-2.057126	2.064338
H	-1.486740	-3.749920	-2.508485
H	-2.711734	-3.355486	1.575648
H	-3.130488	-4.193401	-0.714070
H	5.127327	0.881839	-0.759828

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	1.721159
F2	C19	1.332072
O3	C9	1.220217
O4	C12	1.323635
O4	H35	0.970060
O5	C12	1.204127
N6	C8	1.421765
N6	C7	1.459098
N6	C9	1.359911
C7	C12	1.521422
C7	H23	1.091920
C7	C10	1.524753
C8	C14	1.388420
C8	C13	1.388745
C9	C11	1.491630
C10	H26	1.089456
C10	H25	1.089295
C10	H24	1.088625
C11	C17	1.391095
C11	C18	1.391351
C13	C15	1.384441
C13	H27	1.081465
C14	H28	1.081491
C14	C16	1.384448
C15	C19	1.385108
C16	C19	1.379248
C16	H29	1.082093
C17	H30	1.082971
C17	C20	1.386990
C18	C21	1.386614
C18	H31	1.082500
C20	H32	1.082290
C20	C22	1.388277
C21	H33	1.082219
C21	C22	1.388542
C22	H34	1.082435

Solvation input


CPCM Dielectric	-0.03601691Eh
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	-1458.15935705	Eh
Nuclear Repulsion	1958.32948428	Eh
Electronic Energy	-3416.48884133	Eh
One Electron Energy	-5890.77573837	Eh
Two Electron Energy	2474.28689704	Eh
Potential Energy	-2911.59532252	Eh
Kinetic Energy	1453.43596547	Eh
Virial Ratio	2.00324981
Dispersion correction	-0.020123995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.44881	-11.66794	-0.21913
y	-10.91010	11.66110	0.75100
z	10.86708	-9.03810	1.82898
μ [Debye]			5.05631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.15935705	Eh
Final Single Point Energy	-1458.17948105
CPCM Dielectric	-0.03601691	Eh
Nuclear Repulsion	1958.32948428	Eh
Dispersion correction	-0.020123995	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License