C_26_P_1_26_F_P_1_26_F_sp_orca

Title:	C_26_P_1_26_F_P_1_26_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486999
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20F2N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

49
C_26_P_1_26_F_P_1_26_F_sp_orca
F	-0.472422	1.955848	-0.956952
C	-0.044648	0.658945	-0.879731
N	1.041411	0.602402	0.010716
C	1.490701	-0.656317	0.489590
C	1.661334	-1.760872	-0.338624
C	2.074460	-2.971946	0.196968
C	2.346132	-3.085720	1.551557
C	2.199237	-1.977166	2.372946
C	1.766579	-0.772059	1.847548
C	1.980497	1.673238	0.041205
C	1.711820	2.821028	0.776123
C	2.643996	3.845422	0.829430
C	3.852761	3.725701	0.160254
C	4.125841	2.575626	-0.565688
C	3.191486	1.554514	-0.630131
F	0.311402	0.385822	-2.171951
N	-1.065201	-0.231323	-0.501115
C	-2.049261	-0.621075	-1.454764
C	-1.771381	-1.609169	-2.391008
C	-2.745954	-2.003914	-3.294091
C	-4.006566	-1.426855	-3.259787
C	-4.289018	-0.449384	-2.317096
C	-3.313274	-0.043240	-1.421136
C	-1.419744	-0.350527	0.867835
C	-1.624811	-1.629285	1.375167
C	-1.969296	-1.807959	2.703520
C	-2.096420	-0.712972	3.546293
C	-1.892519	0.562301	3.042779
C	-1.568131	0.748863	1.706911
H	1.476631	-1.680345	-1.400540
H	2.197201	-3.827268	-0.454680
H	2.673321	-4.030833	1.964088
H	2.404720	-2.054721	3.432304
H	1.622427	0.086351	2.490385
H	0.778564	2.902797	1.316303
H	2.427008	4.736991	1.402770
H	4.581260	4.524156	0.208312
H	5.067459	2.474485	-1.088864
H	3.404715	0.655669	-1.194103
H	-0.797771	-2.079264	-2.403388
H	-2.521172	-2.772284	-4.021990
H	-4.767431	-1.740781	-3.961935
H	-5.270432	0.004839	-2.282165
H	-3.532610	0.716792	-0.682489
H	-1.491368	-2.482584	0.723486
H	-2.120662	-2.808673	3.085824
H	-2.354077	-0.852734	4.587684
H	-1.998900	1.424255	3.688418
H	-1.437801	1.751262	1.324289

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	C2	1.367813
C2	N3	1.405566
C2	F16	1.367918
C2	N17	1.406220
N3	C10	1.424606
N3	C4	1.419703
C4	C5	1.391077
C4	C9	1.390523
C5	C6	1.387167
C5	H30	1.080863
C6	C7	1.386240
C6	H31	1.082260
C7	C8	1.387498
C7	H32	1.081884
C8	H33	1.081886
C8	C9	1.384023
C9	H34	1.082075
C10	C15	1.389706
C10	C11	1.389141
C11	H35	1.081410
C11	C12	1.386065
C12	C13	1.386810
C12	H36	1.081988
C13	H37	1.081920
C13	C14	1.387169
C14	H38	1.081937
C14	C15	1.385584
C15	H39	1.082337
N17	C18	1.424685
N17	C24	1.419132
C18	C23	1.390235
C18	C19	1.389280
C19	H40	1.081230
C19	C20	1.386065
C20	H41	1.082015
C20	C21	1.386837
C21	H42	1.081886
C21	C22	1.387045
C22	H43	1.081995
C22	C23	1.385559
C23	H44	1.082292
C24	C29	1.390944
C24	C25	1.390921
C25	H45	1.081949
C25	C26	1.383877
C26	C27	1.387596
C26	H46	1.081895
C27	H47	1.081858
C27	C28	1.386154
C28	C29	1.387291
C28	H48	1.082188
C29	H49	1.080828

Total SCF energy

	Value	Units
Total Energy	-1270.43621506	Eh
Nuclear Repulsion	2801.06800331	Eh
Electronic Energy	-4071.50421837	Eh
One Electron Energy	-7302.96616004	Eh
Two Electron Energy	3231.46194167	Eh
Potential Energy	-2537.79447386	Eh
Kinetic Energy	1267.35825879	Eh
Virial Ratio	2.00242864
MP2 Energy	-1272.97448258	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46905	-0.42303	0.04601
y	-6.90706	6.42567	-0.48139
z	9.21361	-8.57117	0.64244
μ [Debye]			2.04386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1270.43621506	Eh
Dispersion correction	-0.04786768	Eh
Final Single Point Energy	-1273.02235025	Eh
Nuclear Repulsion	2801.06800331	Eh
MP2 Energy	-1272.97448258	Eh

Report data

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