tolprocarb_CONF51_octanol

Title:	tolprocarb_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399784
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_CONF51_octanol
F	-2.039246	-1.361085	-1.008484
F	-1.170783	-3.239274	-1.584542
F	-2.646163	-3.176393	-0.013133
O	0.548985	-1.690930	-0.111450
O	1.277514	-0.962476	1.889757
O	0.568579	1.735602	-1.786319
N	2.369721	-0.437849	-0.043094
N	1.262002	2.127201	0.327493
C	3.207809	0.615059	0.493729
C	4.685443	0.419092	0.127707
C	2.674049	1.992107	0.065340
C	4.931053	0.288582	-1.372759
C	5.268751	-0.776124	0.871599
C	1.396842	-1.012034	0.682992
C	0.314424	1.878988	-0.595418
C	-1.093928	1.795312	-0.106674
C	-2.122712	2.065428	-1.006669
C	-1.428741	1.381730	1.180636
C	-3.789060	1.519418	0.660427
C	-0.529723	-2.351346	0.516973
C	-3.446557	1.941615	-0.623331
C	-2.757065	1.243329	1.553343
C	-5.222291	1.332164	1.053742
C	-1.597366	-2.529506	-0.534903
H	3.130732	0.558068	1.580970
H	5.203118	1.319570	0.476885
H	3.212574	2.765458	0.614683
H	2.850616	2.171195	-0.994146
H	6.002339	0.261953	-1.577967
H	4.508350	-0.634598	-1.775900
H	4.518798	1.121518	-1.944437
H	4.773321	-1.705855	0.584215
H	6.331890	-0.890777	0.653087
H	5.166473	-0.665742	1.952888
H	2.289263	-0.497308	-1.049075
H	0.987064	2.260695	1.287558
H	-1.890298	2.381198	-2.015434
H	-0.664985	1.130579	1.905855
H	-0.947885	-1.773856	1.343753
H	-0.225073	-3.329631	0.898741
H	-4.228255	2.169490	-1.338345
H	-2.991196	0.907202	2.556500
H	-5.560163	0.320671	0.816484
H	-5.369606	1.478720	2.123472
H	-5.877999	2.022186	0.523114

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	1.335943
F2	C24	1.336969
F3	C24	1.338164
O4	C14	1.345697
O4	C20	1.412330
O5	C14	1.213663
O6	C15	1.226132
N7	H35	1.010943
N7	C14	1.342901
N7	C9	1.448857
N8	C11	1.442516
N8	H36	1.007540
N8	C15	1.345837
C9	C10	1.534854
C9	H25	1.091459
C9	C11	1.537751
C10	H26	1.095798
C10	C12	1.526026
C10	C13	1.523865
C11	H28	1.088926
C11	H27	1.090806
C12	H30	1.092457
C12	H29	1.091088
C12	H31	1.091124
C13	H32	1.091989
C13	H34	1.091710
C13	H33	1.091402
C15	C16	1.493093
C16	C18	1.392953
C16	C17	1.393323
C17	H37	1.082282
C17	C21	1.383779
C18	C22	1.386546
C18	H38	1.082748
C19	C23	1.497969
C19	C21	1.394128
C19	C22	1.392314
C20	C24	1.509320
C20	H39	1.091751
C20	H40	1.093435
C21	H41	1.083616
C22	H42	1.083569
C23	H45	1.089793
C23	H44	1.089726
C23	H43	1.092505

Solvation input


CPCM Dielectric	-0.03758078Eh
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	-1257.31913587	Eh
Nuclear Repulsion	2288.28863884	Eh
Electronic Energy	-3545.60777470	Eh
One Electron Energy	-6272.61717390	Eh
Two Electron Energy	2727.00939920	Eh
Potential Energy	-2509.50361361	Eh
Kinetic Energy	1252.18447775	Eh
Virial Ratio	2.00410056
Dispersion correction	-0.024669882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.13285	-24.45485	0.67799
y	18.33697	-17.75267	0.58430
z	8.79366	-7.22259	1.57107
μ [Debye]			4.59591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31913587	Eh
Final Single Point Energy	-1257.34380575
CPCM Dielectric	-0.03758078	Eh
Nuclear Repulsion	2288.28863884	Eh
Dispersion correction	-0.024669882	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License