C_17_P_1_17_F_P_1_17_F_hess_orca

Title:	C_17_P_1_17_F_P_1_17_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486877
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C9H20F2N2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

33
C_17_P_1_17_F_P_1_17_F_hess_orca
N	0.794309	-0.567166	-0.254805
C	2.188569	-0.370477	0.164286
C	2.614452	-1.702649	0.783272
C	3.146072	-0.029550	-0.982140
C	2.268862	0.710178	1.245175
C	0.108007	0.209394	-1.182404
F	0.586022	0.086022	-2.477864
F	0.340758	1.536967	-0.903536
N	-1.250706	-0.146438	-1.255992
C	-2.257155	0.248082	-0.257403
C	-2.636658	1.731294	-0.361396
C	-3.492769	-0.596731	-0.577365
C	-1.809787	-0.063495	1.167300
H	0.522702	-1.533414	-0.338349
H	3.628720	-1.635353	1.175692
H	2.601946	-2.508695	0.045593
H	1.957259	-1.982995	1.608970
H	3.120202	-0.785579	-1.767069
H	2.919340	0.935045	-1.433080
H	4.167774	0.022282	-0.601972
H	1.582598	0.483767	2.061927
H	3.278071	0.761251	1.657461
H	2.022296	1.696260	0.857959
H	-1.600997	0.026242	-2.188601
H	-3.479506	1.955446	0.294693
H	-2.938280	1.988698	-1.378941
H	-1.815686	2.386570	-0.078669
H	-3.859372	-0.403253	-1.588625
H	-3.269062	-1.660702	-0.499429
H	-4.306701	-0.365093	0.110270
H	-2.632894	0.151081	1.850866
H	-0.956319	0.536052	1.477923
H	-1.542068	-1.113242	1.284552

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	C2	1.469110
N1	H14	1.007167
N1	C6	1.390862
C2	C4	1.532102
C2	C3	1.529445
C2	C5	1.530550
C3	H15	1.089615
C3	H17	1.091913
C3	H16	1.092720
C4	H19	1.088668
C4	H20	1.091370
C4	H18	1.090120
C5	H23	1.087699
C5	H22	1.091371
C5	H21	1.090552
C6	F8	1.376369
C6	N9	1.406461
C6	F7	1.386339
N9	H24	1.011079
N9	C10	1.471654
C10	C11	1.534521
C10	C13	1.525450
C10	C12	1.530629
C11	H26	1.092076
C11	H27	1.087803
C11	H25	1.091371
C12	H29	1.090024
C12	H28	1.092922
C12	H30	1.090405
C13	H31	1.091243
C13	H33	1.089674
C13	H32	1.088279

Total SCF energy

	Value	Units
Total Energy	-662.88588582	Eh
Nuclear Repulsion	967.74770175	Eh
Electronic Energy	-1630.63358757	Eh
One Electron Energy	-2828.88119265	Eh
Two Electron Energy	1198.24760508	Eh
Potential Energy	-1320.89951030	Eh
Kinetic Energy	658.01362448	Eh
Virial Ratio	2.00740450

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.48379	2.22763	-0.25616
y	-4.35426	3.87447	-0.47979
z	12.73358	-12.34692	0.38666
μ [Debye]			1.69621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-662.88588582	Eh
Dispersion correction	-0.01987446	Eh
Final Single Point Energy	-662.83778748	Eh
Nuclear Repulsion	967.74770175	Eh
Zero point vibrational energy	0.30022423	Eh


Total enthalpy	-662.52142877	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02105378	Eh
Rotational entropy	0.01489677	Eh
Translational entropy	0.01981175	Eh
Final entropy	0.05576229	Eh
Final Gibbs free energy	-662.57719106	Eh

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