C_25_P_1_25_F_P_1_25_F_sp_orca

Title:	C_25_P_1_25_F_P_1_25_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486987
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C19H16F2N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

39
C_25_P_1_25_F_P_1_25_F_sp_orca
N	1.238306	-1.340825	-0.861607
C	2.173705	-1.148533	0.146570
C	2.811480	-2.277124	0.665591
C	3.737821	-2.161459	1.685978
C	4.040508	-0.920318	2.226384
C	3.407648	0.200784	1.713966
C	2.489033	0.102934	0.679913
C	0.413500	-0.352801	-1.411472
F	1.115726	0.638246	-2.021073
F	-0.266961	-0.973314	-2.432382
N	-0.441454	0.242863	-0.464464
C	-0.963331	1.551054	-0.661877
C	-1.440454	2.007753	-1.886522
C	-1.954442	3.291580	-1.993482
C	-2.019241	4.121740	-0.885146
C	-1.556800	3.661732	0.339036
C	-1.023406	2.388440	0.447656
C	-1.242031	-0.630958	0.336157
C	-2.505852	-1.006681	-0.104910
C	-3.303234	-1.823019	0.680633
C	-2.840918	-2.274698	1.908202
C	-1.581675	-1.898388	2.349656
C	-0.784174	-1.074289	1.569870
H	1.298396	-2.196200	-1.386689
H	2.567809	-3.257405	0.272872
H	4.217798	-3.053286	2.067151
H	4.759183	-0.829207	3.029061
H	3.635182	1.180057	2.114717
H	2.033771	1.005401	0.300598
H	-1.419643	1.369413	-2.758917
H	-2.315722	3.639797	-2.952166
H	-2.427264	5.119627	-0.974091
H	-1.600486	4.299521	1.212067
H	-0.652700	2.030364	1.399769
H	-2.870634	-0.645750	-1.057869
H	-4.287256	-2.107643	0.332317
H	-3.463657	-2.912521	2.521465
H	-1.217469	-2.240931	3.309140
H	0.193833	-0.773469	1.920769

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H24	1.005479
N1	C2	1.388657
N1	C8	1.399588
C2	C3	1.396373
C2	C7	1.396444
C3	H25	1.083769
C3	C4	1.382995
C4	C5	1.387115
C4	H26	1.082140
C5	H27	1.081242
C5	C6	1.385624
C6	C7	1.386612
C6	H28	1.082289
C7	H29	1.079625
C8	F9	1.359010
C8	N11	1.408043
C8	F10	1.374889
N11	C18	1.430203
N11	C12	1.422213
C12	C17	1.391362
C12	C13	1.391393
C13	H30	1.081196
C13	C14	1.387024
C14	C15	1.386280
C14	H31	1.082060
C15	C16	1.387112
C15	H32	1.081745
C16	C17	1.384767
C16	H33	1.082066
C17	H34	1.082664
C18	C23	1.388605
C18	C19	1.390306
C19	C20	1.385389
C19	H35	1.082344
C20	C21	1.387327
C20	H36	1.081958
C21	C22	1.386428
C21	H37	1.081995
C22	C23	1.386800
C22	H38	1.081939
C23	H39	1.081721

Total SCF energy

	Value	Units
Total Energy	-1040.08530249	Eh
Nuclear Repulsion	1924.51819326	Eh
Electronic Energy	-2964.60349574	Eh
One Electron Energy	-5243.91330402	Eh
Two Electron Energy	2279.30980827	Eh
Potential Energy	-2077.63862785	Eh
Kinetic Energy	1037.55332536	Eh
Virial Ratio	2.00244033
MP2 Energy	-1042.12819215	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.23509	1.93120	-0.30389
y	0.89335	-1.22731	-0.33397
z	12.89092	-12.33065	0.56028
μ [Debye]			1.82902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1040.08530249	Eh
Dispersion correction	-0.03486293	Eh
Final Single Point Energy	-1042.16305508	Eh
Nuclear Repulsion	1924.51819326	Eh
MP2 Energy	-1042.12819215	Eh

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