C_25_P_1_25_F_1_P_1_25_F_1_sp_orca

Title:	C_25_P_1_25_F_1_P_1_25_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486984
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C19H16FN2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
C_25_P_1_25_F_1_P_1_25_F_1_sp_orca
N	1.385592	0.472487	-0.358759
C	2.792735	0.352858	-0.099098
C	3.477642	-0.773364	-0.526400
C	4.839691	-0.860877	-0.286488
C	5.501234	0.173282	0.359395
C	4.804378	1.299786	0.771508
C	3.439907	1.392921	0.548231
C	0.465256	-0.226974	0.256771
F	0.876783	-1.097918	1.118990
N	-0.828626	-0.125478	0.072331
C	-1.752293	-1.047236	0.683991
C	-2.644373	-0.567347	1.628810
C	-3.567704	-1.439284	2.182005
C	-3.590188	-2.771125	1.792811
C	-2.692404	-3.236254	0.843537
C	-1.768635	-2.371744	0.277576
C	-1.350333	0.896996	-0.793754
C	-1.892319	0.532907	-2.017021
C	-2.416945	1.517767	-2.838792
C	-2.395486	2.846301	-2.437488
C	-1.855825	3.197254	-1.208538
C	-1.333098	2.220329	-0.374311
H	1.070689	1.153448	-1.039605
H	2.962367	-1.568048	-1.050138
H	5.384565	-1.736012	-0.611936
H	6.564965	0.102381	0.539581
H	5.320788	2.105918	1.273588
H	2.888276	2.264222	0.877153
H	-2.626109	0.473343	1.925055
H	-4.269200	-1.076539	2.920223
H	-4.312896	-3.447292	2.228284
H	-2.713311	-4.272427	0.535959
H	-1.080542	-2.730614	-0.477583
H	-1.917520	-0.506462	-2.317767
H	-2.845516	1.245327	-3.793228
H	-2.808030	3.610117	-3.082022
H	-1.851351	4.230924	-0.891711
H	-0.930803	2.484907	0.596129

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.435892
N1	H23	1.013125
N1	C8	1.309634
C2	C7	1.385495
C2	C3	1.385663
C3	C4	1.385783
C3	H24	1.082281
C4	C5	1.387187
C4	H25	1.081048
C5	C6	1.387248
C5	H26	1.081211
C6	H27	1.081024
C6	C7	1.385752
C7	H28	1.082429
C8	F9	1.292795
C8	N10	1.310897
N10	C17	1.437962
N10	C11	1.441155
C11	C12	1.385201
C11	C16	1.385555
C12	C13	1.385222
C12	H29	1.082188
C13	C14	1.387724
C13	H30	1.081039
C14	H31	1.081270
C14	C15	1.386897
C15	C16	1.386015
C15	H32	1.081062
C16	H33	1.082832
C17	C22	1.388323
C17	C18	1.386612
C18	H34	1.082299
C18	C19	1.385817
C19	C20	1.387987
C19	H35	1.081131
C20	H36	1.081218
C20	C21	1.387343
C21	C22	1.386925
C21	H37	1.081144
C22	H38	1.083327

Total SCF energy

	Value	Units
Total Energy	-940.18574709	Eh
Nuclear Repulsion	1668.53387674	Eh
Electronic Energy	-2608.71962383	Eh
One Electron Energy	-4571.23850890	Eh
Two Electron Energy	1962.51888507	Eh
Potential Energy	-1877.96700303	Eh
Kinetic Energy	937.78125594	Eh
Virial Ratio	2.00256402
MP2 Energy	-942.07618801	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90095	1.95387	0.05292
y	3.20806	-2.71390	0.49416
z	-3.25993	2.77959	-0.48034
μ [Debye]			1.75682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.18574709	Eh
Dispersion correction	-0.03256895	Eh
Final Single Point Energy	-942.10875696	Eh
Nuclear Repulsion	1668.53387674	Eh
MP2 Energy	-942.07618801	Eh

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