tolprocarb_CONF94_gas

Title:	tolprocarb_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399871
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_CONF94_gas
F	-0.926132	-3.944465	-0.751328
F	-2.792470	-3.312529	0.127849
F	-1.944021	-2.210822	-1.519879
O	0.277318	-1.596136	-0.008271
O	0.930313	-0.702624	1.948787
O	0.820244	1.652301	-1.752051
N	2.218485	-0.536514	0.068149
N	1.361568	2.106352	0.399842
C	3.162500	0.418817	0.604310
C	4.600818	0.048419	0.212021
C	2.769773	1.860524	0.219844
C	5.609332	0.985902	0.870951
C	4.831844	-0.019407	-1.295430
C	1.132129	-0.913500	0.777289
C	0.476000	1.885182	-0.609892
C	-0.962593	1.913572	-0.213991
C	-1.853911	1.136350	-0.948353
C	-1.448376	2.666084	0.849531
C	-3.683271	1.825131	0.475469
C	-0.918971	-2.013409	0.605842
C	-3.190616	1.084380	-0.597530
C	-2.792793	2.625056	1.183261
C	-5.130791	1.746839	0.859656
C	-1.643355	-2.875995	-0.401963
H	3.094169	0.332217	1.691113
H	4.766030	-0.955211	0.616575
H	3.333361	2.567989	0.830438
H	3.012259	2.069659	-0.821065
H	5.573954	1.991274	0.447580
H	5.441106	1.069092	1.946271
H	6.624893	0.616196	0.728229
H	4.683881	0.945237	-1.783722
H	5.856806	-0.328325	-1.503403
H	4.183481	-0.745557	-1.787494
H	2.147418	-0.607144	-0.935647
H	1.012129	2.037949	1.341916
H	-1.488727	0.567779	-1.792307
H	-0.789796	3.318507	1.409862
H	-1.550696	-1.162176	0.875742
H	-0.732650	-2.599604	1.509316
H	-3.865855	0.461359	-1.171921
H	-3.154362	3.229465	2.006088
H	-5.343339	0.818277	1.392904
H	-5.420251	2.570232	1.511033
H	-5.779168	1.770421	-0.016104

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	1.333451
F2	C24	1.338554
F3	C24	1.335137
O4	C20	1.407963
O4	C14	1.346773
O5	C14	1.207314
O6	C15	1.215428
N7	H35	1.008784
N7	C14	1.350988
N7	C9	1.446129
N8	C15	1.361143
N8	C11	1.440789
N8	H36	1.007120
C9	C10	1.536178
C9	H25	1.092387
C9	C11	1.542909
C10	H26	1.094638
C10	C13	1.526559
C10	C12	1.526487
C11	H28	1.089049
C11	H27	1.091313
C12	H31	1.090145
C12	H29	1.091452
C12	H30	1.091574
C13	H34	1.090777
C13	H33	1.090518
C13	H32	1.091265
C15	C16	1.492345
C16	C17	1.392052
C16	C18	1.390445
C17	C21	1.382953
C17	H37	1.081152
C18	C22	1.385827
C18	H38	1.083215
C19	C21	1.393825
C19	C23	1.499681
C19	C22	1.390612
C20	H39	1.093856
C20	H40	1.092980
C20	C24	1.511442
C21	H41	1.083526
C22	H42	1.083091
C23	H44	1.089062
C23	H45	1.089910
C23	H43	1.091676

Total SCF energy

	Value	Units
Total Energy	-1257.29050701	Eh
Nuclear Repulsion	2271.50869136	Eh
Electronic Energy	-3528.79919837	Eh
One Electron Energy	-6238.09516237	Eh
Two Electron Energy	2709.29596400	Eh
Potential Energy	-2509.54702030	Eh
Kinetic Energy	1252.25651328	Eh
Virial Ratio	2.00401994
Dispersion correction	-0.024640532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.15883	-24.78896	0.36987
y	25.70113	-25.05325	0.64788
z	7.76555	-6.78810	0.97745
μ [Debye]			3.12543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29050701	Eh
Final Single Point Energy	-1257.31514754
Nuclear Repulsion	2271.50869136	Eh
Dispersion correction	-0.024640532	Eh

Report data

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