tolprocarb_CONF218_octanol

Title:	tolprocarb_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399824
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_CONF218_octanol
F	-1.472004	-1.798163	-0.374153
F	-0.851564	-3.751501	-1.014625
F	-2.323764	-3.556367	0.548992
O	1.065121	-2.493750	0.566514
O	0.695887	-0.487690	1.544380
O	0.886527	3.169099	0.345817
N	2.362510	-0.801878	0.019044
N	0.823715	1.428955	-1.080095
C	2.879449	0.552399	-0.025321
C	4.414088	0.564470	-0.048222
C	2.259576	1.317725	-1.199435
C	5.020824	-0.089921	-1.285853
C	4.978221	-0.056780	1.223889
C	1.322321	-1.178654	0.771340
C	0.242594	2.311634	-0.248382
C	-1.236673	2.208979	-0.079136
C	-2.068921	1.532483	-0.966755
C	-1.812920	2.831152	1.027860
C	-4.014091	2.078168	0.365827
C	-0.111798	-3.036551	1.116362
C	-3.436693	1.470867	-0.744963
C	-3.175900	2.760600	1.247657
C	-5.489353	2.010903	0.616076
C	-1.194755	-3.034116	0.061502
H	2.571952	1.045193	0.898383
H	4.696482	1.622446	-0.059309
H	2.702072	2.312198	-1.267745
H	2.469613	0.809227	-2.140767
H	4.686166	0.375238	-2.213951
H	6.108100	-0.004021	-1.260641
H	4.793571	-1.157401	-1.345220
H	4.754108	-1.123474	1.287193
H	6.063722	0.050224	1.259425
H	4.571998	0.421378	2.117544
H	2.729860	-1.472022	-0.640769
H	0.279879	0.658460	-1.432023
H	-1.675438	1.064987	-1.860906
H	-1.189219	3.367696	1.730627
H	-0.456045	-2.496005	1.999455
H	0.102352	-4.065746	1.407395
H	-4.063613	0.943804	-1.454019
H	-3.597818	3.244313	2.121022
H	-5.928404	3.008986	0.666228
H	-6.006372	1.458334	-0.167266
H	-5.706424	1.521464	1.567214

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	1.339493
F2	C24	1.338085
F3	C24	1.336059
O4	C14	1.355575
O4	C20	1.407872
O5	C14	1.211380
O6	C15	1.225956
N7	H35	1.009650
N7	C14	1.337872
N7	C9	1.450262
N8	H36	1.006615
N8	C11	1.445099
N8	C15	1.344831
C9	C10	1.534857
C9	H25	1.091160
C9	C11	1.532485
C10	H26	1.095072
C10	C12	1.525807
C10	C13	1.523963
C11	H28	1.090317
C11	H27	1.090617
C12	H29	1.090750
C12	H31	1.093015
C12	H30	1.090955
C13	H32	1.091820
C13	H33	1.091341
C13	H34	1.091912
C15	C16	1.492452
C16	C17	1.392175
C16	C18	1.394489
C17	H37	1.082999
C17	C21	1.387007
C18	H38	1.082018
C18	C22	1.382390
C19	C23	1.497847
C19	C22	1.394956
C19	C21	1.391423
C20	H39	1.091123
C20	H40	1.090781
C20	C24	1.511797
C21	H41	1.083321
C22	H42	1.083863
C23	H45	1.091482
C23	H43	1.091536
C23	H44	1.089158

Solvation input


CPCM Dielectric	-0.04321160Eh
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	-1257.31919980	Eh
Nuclear Repulsion	2239.26683082	Eh
Electronic Energy	-3496.58603062	Eh
One Electron Energy	-6174.75494509	Eh
Two Electron Energy	2678.16891447	Eh
Potential Energy	-2509.51906551	Eh
Kinetic Energy	1252.19986571	Eh
Virial Ratio	2.00408827
Dispersion correction	-0.022375734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.17960	-20.62235	0.55726
y	19.43376	-21.49820	-2.06444
z	0.39068	-1.66864	-1.27796
μ [Debye]			6.33191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3191998	Eh
Final Single Point Energy	-1257.34157554
CPCM Dielectric	-0.0432116	Eh
Nuclear Repulsion	2239.26683082	Eh
Dispersion correction	-0.022375734	Eh

Report data

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