C_25_P_1_25_F_1_P_1_25_F_1_opt_orca

Title:	C_25_P_1_25_F_1_P_1_25_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486983
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C19H16FN2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
C_25_P_1_25_F_1_P_1_25_F_1_opt_orca
N	1.429509	0.400945	-0.285795
C	2.836651	0.281317	-0.026134
C	3.521559	-0.844906	-0.453437
C	4.883608	-0.932418	-0.213525
C	5.545151	0.101740	0.432358
C	4.848295	1.228244	0.844472
C	3.483823	1.321379	0.621195
C	0.509173	-0.298516	0.329734
F	0.920700	-1.169459	1.191953
N	-0.784709	-0.197019	0.145295
C	-1.708376	-1.118778	0.756955
C	-2.600457	-0.638888	1.701773
C	-3.523788	-1.510825	2.254969
C	-3.546271	-2.842666	1.865774
C	-2.648487	-3.307795	0.916501
C	-1.724718	-2.443286	0.350540
C	-1.306417	0.825454	-0.720791
C	-1.848402	0.461365	-1.944058
C	-2.373028	1.446226	-2.765828
C	-2.351570	2.774760	-2.364524
C	-1.811908	3.125712	-1.135575
C	-1.289181	2.148788	-0.301347
H	1.114606	1.081906	-0.966642
H	3.006284	-1.639590	-0.977174
H	5.428482	-1.807554	-0.538972
H	6.608882	0.030840	0.612545
H	5.364705	2.034376	1.346552
H	2.932192	2.192681	0.950117
H	-2.582192	0.401801	1.998018
H	-4.225283	-1.148081	2.993186
H	-4.268979	-3.518833	2.301248
H	-2.669395	-4.343968	0.608922
H	-1.036625	-2.802156	-0.404620
H	-1.873604	-0.578003	-2.244803
H	-2.801599	1.173785	-3.720264
H	-2.764113	3.538575	-3.009058
H	-1.807434	4.159382	-0.818748
H	-0.886886	2.413365	0.669093

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	1.435891
N1	H23	1.013126
N1	C8	1.309634
C2	C7	1.385495
C2	C3	1.385664
C3	C4	1.385783
C3	H24	1.082281
C4	C5	1.387187
C4	H25	1.081049
C5	C6	1.387248
C5	H26	1.081211
C6	H27	1.081024
C6	C7	1.385753
C7	H28	1.082429
C8	F9	1.292795
C8	N10	1.310897
N10	C17	1.437962
N10	C11	1.441155
C11	C12	1.385202
C11	C16	1.385555
C12	C13	1.385222
C12	H29	1.082187
C13	C14	1.387724
C13	H30	1.081038
C14	H31	1.081271
C14	C15	1.386896
C15	C16	1.386015
C15	H32	1.081063
C16	H33	1.082833
C17	C22	1.388324
C17	C18	1.386611
C18	H34	1.082298
C18	C19	1.385817
C19	C20	1.387987
C19	H35	1.081131
C20	H36	1.081217
C20	C21	1.387342
C21	C22	1.386925
C21	H37	1.081144
C22	H38	1.083326

Total SCF energy

	Value	Units
Total Energy	-940.76228049	Eh
Nuclear Repulsion	1668.23097608	Eh
Electronic Energy	-2608.99325657	Eh
One Electron Energy	-4570.38171461	Eh
Two Electron Energy	1961.38845805	Eh
Potential Energy	-1874.49730618	Eh
Kinetic Energy	933.73502569	Eh
Virial Ratio	2.00752596

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90095	1.99395	0.09300
y	3.20806	-2.70562	0.50245
z	-3.25993	2.75610	-0.50382
μ [Debye]			1.82398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.76228049	Eh
Dispersion correction	-0.02831761	Eh
Final Single Point Energy	-940.73113728	Eh
Nuclear Repulsion	1668.23097608	Eh

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