tolprocarb_CONF75_gas

Title:	tolprocarb_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399884
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_CONF75_gas
F	-2.405805	-3.856071	0.240890
F	-1.132779	-3.650589	-1.490782
F	-0.256294	-3.951784	0.449566
O	-0.018905	-1.319904	-0.420000
O	0.657309	-0.885807	1.693371
O	0.809786	2.083918	-1.676366
N	1.994813	-0.475503	-0.109224
N	1.265619	2.137363	0.533312
C	2.965781	0.334450	0.590490
C	4.397763	-0.061854	0.200608
C	2.665848	1.834938	0.389518
C	5.425096	0.739985	0.994674
C	4.677304	0.034739	-1.296940
C	0.867372	-0.891000	0.504944
C	0.418406	2.140181	-0.525963
C	-1.038591	2.227173	-0.205789
C	-1.590493	1.761831	0.983739
C	-1.890648	2.744550	-1.178406
C	-3.810183	2.376466	0.244940
C	-1.241036	-1.844790	0.029816
C	-2.958429	1.834373	1.200280
C	-3.251102	2.826695	-0.949824
C	-5.285188	2.488444	0.490487
C	-1.250321	-3.341713	-0.197748
H	2.844166	0.104872	1.650986
H	4.500310	-1.112875	0.488428
H	3.229268	2.422894	1.115309
H	2.976965	2.166290	-0.600789
H	5.216339	0.717148	2.065927
H	6.424910	0.330562	0.849565
H	5.460291	1.785396	0.682598
H	4.025734	-0.612689	-1.884754
H	4.569844	1.052256	-1.676063
H	5.699893	-0.279102	-1.508798
H	1.949011	-0.382755	-1.112942
H	0.888917	2.194554	1.462726
H	-0.975141	1.290989	1.740747
H	-1.475312	3.081200	-2.118622
H	-2.042256	-1.383384	-0.550565
H	-1.413021	-1.637360	1.087135
H	-3.367838	1.454558	2.128474
H	-3.894285	3.241661	-1.716834
H	-5.561652	3.514812	0.739215
H	-5.860814	2.205018	-0.390759
H	-5.606432	1.855185	1.316248

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	1.338697
F2	C24	1.334600
F3	C24	1.333901
O4	C20	1.404081
O4	C14	1.350913
O5	C14	1.206860
O6	C15	1.216458
N7	C9	1.445131
N7	H35	1.009034
N7	C14	1.349431
N8	C15	1.356408
N8	C11	1.439715
N8	H36	1.004483
C9	C11	1.543313
C9	C10	1.536111
C9	H25	1.091855
C10	H26	1.094532
C10	C13	1.526474
C10	C12	1.526073
C11	H28	1.089631
C11	H27	1.090829
C12	H31	1.091565
C12	H29	1.091643
C12	H30	1.090097
C13	H32	1.090519
C13	H34	1.090444
C13	H33	1.091157
C15	C16	1.494296
C16	C18	1.392718
C16	C17	1.391444
C17	C21	1.386867
C17	H37	1.083241
C18	C22	1.381967
C18	H38	1.081593
C19	C21	1.389973
C19	C23	1.499491
C19	C22	1.393822
C20	H39	1.091646
C20	C24	1.514150
C20	H40	1.091114
C21	H41	1.083245
C22	H42	1.083598
C23	H43	1.091664
C23	H45	1.089080
C23	H44	1.090078

Total SCF energy

	Value	Units
Total Energy	-1257.29081727	Eh
Nuclear Repulsion	2240.94379149	Eh
Electronic Energy	-3498.23460875	Eh
One Electron Energy	-6177.04718718	Eh
Two Electron Energy	2678.81257843	Eh
Potential Energy	-2509.55197520	Eh
Kinetic Energy	1252.26115793	Eh
Virial Ratio	2.00401646
Dispersion correction	-0.023787726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.87645	-19.86636	0.01009
y	30.85843	-29.77247	1.08596
z	4.10569	-3.47420	0.63150
μ [Debye]			3.19318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29081727	Eh
Final Single Point Energy	-1257.31460499
Nuclear Repulsion	2240.94379149	Eh
Dispersion correction	-0.023787726	Eh

Report data

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