B20

Title:	B20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484539
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H10F6NO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
B20
C	0.005026	-1.647037	-0.006808
C	0.181773	-0.930787	1.173376
C	0.706235	0.348364	1.104525
C	1.032506	0.918422	-0.122308
C	0.862590	0.181672	-1.287300
C	0.350456	-1.107182	-1.239295
H	0.854691	0.905262	2.021989
H	1.139940	0.589400	-2.250402
C	1.581195	2.294129	-0.145519
H	2.228187	2.547276	0.686081
H	2.407471	3.896767	-1.362995
H	1.249996	2.789711	-2.243273
C	0.470766	3.563165	-0.305378
C	-0.859233	3.193068	-0.628103
C	0.701815	4.642424	0.584711
C	-1.913218	3.889703	-0.091961
H	-1.034787	2.352679	-1.289997
C	-0.358741	5.327573	1.126497
H	1.721798	4.921855	0.828885
C	-1.660022	4.949815	0.785098
H	-2.932262	3.617997	-0.337201
H	-0.190719	6.151786	1.808226
H	-2.496894	5.489583	1.215903
C	1.631923	3.145128	-1.295129
C	-0.198263	-1.487739	2.540990
F	0.474890	-0.838671	3.506552
F	0.090642	-2.785992	2.644694
F	-1.503730	-1.317329	2.776017
C	0.201180	-1.877568	-2.546879
F	0.160217	-1.018283	-3.583412
F	-0.928432	-2.589982	-2.570175
F	1.233050	-2.698709	-2.743523
N	-0.564428	-3.015580	0.053461
O	-1.733800	-3.084753	0.348726
O	0.194310	-3.919079	-0.198643

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.391793
C1	N33	1.483516
C1	C6	1.389169
C2	C25	1.524792
C2	C3	1.384207
C3	C4	1.391596
C3	H7	1.083473
C4	C9	1.481272
C4	C5	1.388841
C5	C6	1.387707
C5	H8	1.082003
C6	C29	1.524977
C9	H10	1.083624
C9	C24	1.431215
C9	C13	1.693830
H11	C24	1.082147
H12	C24	1.082204
C13	C24	1.581976
C13	C15	1.417901
C13	C14	1.417752
C14	H17	1.084056
C14	C16	1.372455
C15	H19	1.085388
C15	C18	1.373951
C16	C20	1.398992
C16	H21	1.082782
C18	C20	1.397350
C18	H22	1.082734
C20	H23	1.085033
C25	F27	1.334047
C25	F28	1.337356
C25	F26	1.344148
C29	F32	1.333303
C29	F30	1.347015
C29	F31	1.335702
N33	O35	1.206462
N33	O34	1.208055

Total SCF energy

	Value	Units
Total Energy	-1420.39858757717548	Eh
Nuclear Repulsion	2325.95170446955899	Eh
Electronic Energy	-3746.35029229070960	Eh
One Electron Energy	-6551.80402211892488	Eh
Two Electron Energy	2805.45372982821527	Eh
Potential Energy	-2835.61432353113514	Eh
Kinetic Energy	1415.21573595395967	Eh
Virial Ratio	2.00366223430926

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.238569832	-2.264057341	0.974512491
y	41.820893454	-33.976201393	7.844692061
z	-0.875684818	0.777048074	-0.098636744
μ [Debye]			20.094452089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1420.39858758	Eh
Dispersion correction	-0.08534518	Eh
Final Single Point Energy	-1420.48419049	Eh
Nuclear Repulsion	2325.95170447	Eh
Zero point vibrational energy	0.24112894	Eh


Total enthalpy	-1420.22116597	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03248527	Eh
Rotational entropy	0.01675908	Eh
Translational entropy	0.02069421	Eh
Final entropy	0.06993856	Eh
Final Gibbs free energy	-1420.29110453	Eh

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