tolprocarb_CONF22_octanol

Title:	tolprocarb_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399823
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF22_octanol
F	-0.710992	-3.936342	-0.989540
F	-0.095733	-3.685630	1.052459
F	-2.195473	-3.808554	0.572429
O	0.133397	-1.323197	-0.460453
O	0.722048	-0.712975	1.634170
O	0.568153	1.963940	-1.952375
N	2.081063	-0.327717	-0.155527
N	1.142244	2.309559	0.204538
C	2.952391	0.645079	0.471186
C	4.433569	0.348125	0.202614
C	2.554626	2.068015	0.040685
C	4.775729	0.237703	-1.280544
C	4.876323	-0.905084	0.948574
C	0.968369	-0.773083	0.449489
C	0.243981	2.144206	-0.783504
C	-1.196429	2.203602	-0.394520
C	-1.656664	1.856783	0.873467
C	-2.130260	2.554149	-1.368660
C	-3.949005	2.233540	0.194010
C	-1.105813	-1.822151	-0.012207
C	-3.014004	1.870117	1.158237
C	-3.481407	2.577652	-1.074394
C	-5.413607	2.268878	0.505987
C	-1.020513	-3.322021	0.158062
H	2.792817	0.568513	1.548281
H	4.988342	1.199148	0.613101
H	3.107559	2.787921	0.645106
H	2.821685	2.249759	-0.999169
H	5.854974	0.144678	-1.410274
H	4.324992	-0.645989	-1.738241
H	4.460776	1.109437	-1.856025
H	4.704935	-0.815933	2.023091
H	4.338681	-1.788602	0.598470
H	5.941543	-1.090825	0.800509
H	2.098416	-0.373281	-1.165256
H	0.815611	2.496549	1.138959
H	-0.974142	1.538311	1.651193
H	-1.799010	2.813947	-2.365743
H	-1.844764	-1.593011	-0.780837
H	-1.432292	-1.365274	0.922795
H	-3.348206	1.582518	2.147826
H	-4.187576	2.860117	-1.846381
H	-5.752619	3.294036	0.670757
H	-6.007366	1.865018	-0.314523
H	-5.647671	1.699280	1.404654

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.337978
F2	C24	1.336928
F3	C24	1.337515
O4	C20	1.409085
O4	C14	1.351961
O5	C14	1.211510
O6	C15	1.226313
N7	C14	1.342566
N7	H35	1.010905
N7	C9	1.448556
N8	C15	1.345528
N8	C11	1.442225
N8	H36	1.007371
C9	C10	1.534341
C9	H25	1.091540
C9	C11	1.538927
C10	H26	1.095679
C10	C12	1.526114
C10	C13	1.524146
C11	H28	1.088875
C11	H27	1.090561
C12	H30	1.092503
C12	H29	1.090987
C12	H31	1.091006
C13	H32	1.091746
C13	H34	1.091383
C13	H33	1.091896
C15	C16	1.493190
C16	C17	1.392800
C16	C18	1.394228
C17	C21	1.386955
C17	H37	1.082644
C18	H38	1.082311
C18	C22	1.383020
C19	C21	1.391415
C19	C23	1.497878
C19	C22	1.394959
C20	C24	1.511912
C20	H39	1.090571
C20	H40	1.090667
C21	H41	1.083370
C22	H42	1.083709
C23	H44	1.090362
C23	H43	1.092258
C23	H45	1.089417

Solvation input


CPCM Dielectric	-0.03671077Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31938039	Eh
Nuclear Repulsion	2245.84497904	Eh
Electronic Energy	-3503.16435944	Eh
One Electron Energy	-6187.41610969	Eh
Two Electron Energy	2684.25175025	Eh
Potential Energy	-2509.51581634	Eh
Kinetic Energy	1252.19643595	Eh
Virial Ratio	2.00409117
Dispersion correction	-0.023784496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.11961	-17.17329	-0.05369
y	28.06381	-26.44012	1.62369
z	0.83383	-0.00658	0.82725
μ [Debye]			4.63389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31938039	Eh
Final Single Point Energy	-1257.34316489
CPCM Dielectric	-0.03671077	Eh
Nuclear Repulsion	2245.84497904	Eh
Dispersion correction	-0.023784496	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License