C_21_P_1_21_F_1_P_1_21_F_1_sp_orca

Title:	C_21_P_1_21_F_1_P_1_21_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486936
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H16FN2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

26
C_21_P_1_21_F_1_P_1_21_F_1_sp_orca
N	1.227577	0.083760	0.757760
C	0.227517	-0.329275	0.018912
F	0.464243	-1.386600	-0.704853
N	-0.965813	0.188449	-0.057273
C	-1.997997	-0.353169	-0.964529
C	-2.891689	-1.368443	-0.279434
C	-1.338922	1.342256	0.770920
C	-0.941846	2.669203	0.148086
C	2.563864	-0.536166	0.798430
C	3.479725	-0.028180	-0.298070
H	1.110193	0.944954	1.268402
H	-2.573060	0.506524	-1.308344
H	-1.523549	-0.774315	-1.847853
H	-3.662106	-1.697641	-0.975108
H	-2.335732	-2.249482	0.037674
H	-3.398174	-0.950333	0.590381
H	-2.419040	1.291458	0.899704
H	-0.926391	1.217621	1.774701
H	-1.278646	3.486246	0.784034
H	-1.402573	2.803636	-0.829797
H	0.136181	2.774296	0.022689
H	2.451894	-1.617695	0.760097
H	2.965402	-0.303005	1.782782
H	3.111151	-0.286774	-1.289845
H	4.463072	-0.482285	-0.185649
H	3.610108	1.052199	-0.247976

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	H11	1.008062
N1	C2	1.310196
N1	C9	1.473644
C2	F3	1.303001
C2	N4	1.303027
N4	C7	1.468463
N4	C5	1.477115
C5	C6	1.516187
C5	H13	1.087532
C5	H12	1.089944
C6	H15	1.088979
C6	H16	1.089918
C6	H14	1.088979
C7	H18	1.092379
C7	H17	1.088954
C7	C8	1.518677
C8	H20	1.089310
C8	H19	1.088771
C8	H21	1.090372
C9	H22	1.087985
C9	H23	1.088368
C9	C10	1.516299
C10	H24	1.089190
C10	H26	1.089370
C10	H25	1.088954

Total SCF energy

	Value	Units
Total Energy	-484.20014987	Eh
Nuclear Repulsion	596.83963656	Eh
Electronic Energy	-1081.03978643	Eh
One Electron Energy	-1828.62715274	Eh
Two Electron Energy	747.58736632	Eh
Potential Energy	-967.14208304	Eh
Kinetic Energy	482.94193317	Eh
Virial Ratio	2.00260532
MP2 Energy	-485.17204345	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.99660	1.98618	-0.01042
y	6.64815	-6.00871	0.63944
z	1.81635	-1.24333	0.57302
μ [Debye]			2.18262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-484.20014987	Eh
Dispersion correction	-0.01306322	Eh
Final Single Point Energy	-485.18510667	Eh
Nuclear Repulsion	596.83963656	Eh
MP2 Energy	-485.17204345	Eh

Report data

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