tolprocarb_CONF63_gas

Title:	tolprocarb_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399892
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_CONF63_gas
F	-1.041782	-3.812070	-0.015054
F	-2.871723	-2.829120	0.567197
F	-1.814837	-2.195873	-1.203596
O	0.326312	-1.392698	0.264146
O	0.989074	-0.188528	2.043732
O	0.804202	1.619379	-1.955066
N	2.263413	-0.325354	0.150804
N	1.314781	2.309816	0.136157
C	3.189307	0.726245	0.507934
C	4.620388	0.397567	0.061035
C	2.729345	2.100229	-0.027398
C	4.720153	0.023909	-1.416495
C	5.228101	-0.696381	0.931359
C	1.183656	-0.589498	0.921169
C	0.442656	1.922342	-0.834729
C	-0.994745	1.850011	-0.433905
C	-1.839371	1.071177	-1.216447
C	-1.522327	2.480272	0.691308
C	-3.697003	1.514009	0.266359
C	-0.899663	-1.642599	0.910710
C	-3.167670	0.899696	-0.863587
C	-2.852524	2.315093	1.032504
C	-5.134246	1.332727	0.653915
C	-1.654480	-2.628070	0.047912
H	3.185214	0.777175	1.598876
H	5.202147	1.314372	0.214236
H	3.276088	2.883336	0.502521
H	2.962472	2.209466	-1.085113
H	4.289063	-0.960564	-1.609793
H	4.226706	0.740095	-2.074754
H	5.764914	-0.027479	-1.723428
H	4.658704	-1.623142	0.848967
H	6.254972	-0.910262	0.632329
H	5.244137	-0.409543	1.983774
H	2.181441	-0.555306	-0.828188
H	0.979837	2.313584	1.085453
H	-1.444216	0.587295	-2.098542
H	-0.910250	3.127849	1.306840
H	-1.491232	-0.728651	1.015249
H	-0.759097	-2.072885	1.905530
H	-3.802771	0.273746	-1.478099
H	-3.241369	2.818298	1.909767
H	-5.683237	2.272816	0.580619
H	-5.634551	0.608200	0.013568
H	-5.227512	0.984882	1.683441

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	1.334623
F2	C24	1.338566
F3	C24	1.333709
O4	C20	1.408371
O4	C14	1.346049
O5	C14	1.207802
O6	C15	1.215589
N7	H35	1.008971
N7	C14	1.352446
N7	C9	1.445919
N8	C15	1.361381
N8	C11	1.439329
N8	H36	1.006660
C9	C10	1.534842
C9	H25	1.092138
C9	C11	1.544661
C10	H26	1.096561
C10	C12	1.527308
C10	C13	1.524304
C11	H28	1.088596
C11	H27	1.092245
C12	H29	1.091966
C12	H31	1.090126
C12	H30	1.090742
C13	H33	1.090701
C13	H32	1.090820
C13	H34	1.090922
C15	C16	1.493992
C16	C18	1.393440
C16	C17	1.390089
C17	C21	1.385025
C17	H37	1.080917
C18	C22	1.383157
C18	H38	1.082993
C19	C21	1.390810
C19	C23	1.499577
C19	C22	1.393506
C20	C24	1.511728
C20	H40	1.092965
C20	H39	1.093702
C21	H41	1.082955
C22	H42	1.083516
C23	H43	1.091114
C23	H45	1.090696
C23	H44	1.088710

Total SCF energy

	Value	Units
Total Energy	-1257.29126063	Eh
Nuclear Repulsion	2303.27996599	Eh
Electronic Energy	-3560.57122662	Eh
One Electron Energy	-6301.66267736	Eh
Two Electron Energy	2741.09145074	Eh
Potential Energy	-2509.54992166	Eh
Kinetic Energy	1252.25866103	Eh
Virial Ratio	2.00401882
Dispersion correction	-0.025649589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.17029	-23.89473	0.27556
y	20.62278	-19.93612	0.68666
z	3.91388	-3.08351	0.83037
μ [Debye]			2.82694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29126063	Eh
Final Single Point Energy	-1257.31691022
Nuclear Repulsion	2303.27996599	Eh
Dispersion correction	-0.025649589	Eh

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