Diflovidazin_CONF1_gas

Title:	Diflovidazin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343109
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H7ClF2N4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Diflovidazin_CONF1_gas
Cl	-3.114953	2.228690	-0.109979
F	2.995245	-2.242026	0.195819
F	2.558366	2.345176	-0.580738
N	0.707885	-1.032951	-0.961701
N	0.547426	0.703932	0.615877
N	-0.582054	-1.144158	-0.964186
N	-0.741898	0.591933	0.611877
C	2.709164	0.045403	-0.190763
C	-2.750042	-0.476134	-0.208806
C	1.245956	-0.095991	-0.186500
C	-1.288220	-0.315105	-0.197021
C	3.546024	-1.049758	-0.007566
C	3.324002	1.279560	-0.368041
C	-3.647639	0.590467	-0.125000
C	-3.266662	-1.768428	-0.311848
C	4.921375	-0.939884	0.006449
C	4.695388	1.433002	-0.365062
C	5.487203	0.311932	-0.173995
C	-5.015662	0.360510	-0.115676
C	-4.628708	-2.001448	-0.296625
C	-5.504514	-0.931947	-0.191539
H	-2.577815	-2.597448	-0.399235
H	5.530611	-1.818780	0.162986
H	5.127912	2.411889	-0.515090
H	6.563246	0.415426	-0.166793
H	-5.693677	1.200229	-0.056281
H	-5.004311	-3.012770	-0.365860
H	-6.573210	-1.098683	-0.177638

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.722717
F2	C12	1.328994
F3	C13	1.329276
N4	C10	1.329794
N4	N6	1.294726
N5	C10	1.331026
N5	N7	1.294186
N6	C11	1.332119
N7	C11	1.332480
C8	C13	1.390179
C8	C10	1.470030
C8	C12	1.390422
C9	C14	1.396546
C9	C11	1.470712
C9	C15	1.395542
C12	C16	1.379804
C13	C17	1.379947
C14	C19	1.387247
C15	C20	1.381919
C15	H22	1.081398
C16	H23	1.080801
C16	C18	1.385556
C17	C18	1.385740
C17	H24	1.080650
C18	H25	1.081033
C19	H26	1.080907
C19	C21	1.383899
C20	C21	1.386330
C20	H27	1.081038
C21	H28	1.081714

Total SCF energy

	Value	Units
Total Energy	-1416.59362997	Eh
Nuclear Repulsion	1665.16298037	Eh
Electronic Energy	-3081.75661034	Eh
One Electron Energy	-5248.66829127	Eh
Two Electron Energy	2166.91168093	Eh
Potential Energy	-2828.93385139	Eh
Kinetic Energy	1412.34022142	Eh
Virial Ratio	2.00301160
Dispersion correction	-0.011518429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.31174	3.56870	0.25696
y	-7.55165	7.10696	-0.44470
z	-0.30727	0.28992	-0.01735
μ [Debye]			1.30621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1416.59362997	Eh
Final Single Point Energy	-1416.6051484
Nuclear Repulsion	1665.16298037	Eh
Dispersion correction	-0.011518429	Eh

Report data

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