ipflufenoquin_CONF30_gas

Title:	ipflufenoquin_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/278119
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF30_gas
C	4.539050	-0.685723	1.058507
C	3.827740	-1.890507	1.066664
C	2.546355	-1.928990	0.587514
C	1.938368	-0.761454	0.086423
C	3.978726	0.461442	0.568740
C	2.660649	0.452281	0.067790
C	0.107632	0.451428	-0.860363
N	2.139172	1.605060	-0.399455
C	0.612277	-0.727525	-0.402089
F	5.782647	-0.663131	1.539648
H	4.308881	-2.777323	1.456774
H	1.992963	-2.858951	0.592638
F	4.666637	1.593368	0.566018
C	0.919309	1.627282	-0.846637
O	-1.143795	0.623352	-1.348020
H	0.022099	-1.635617	-0.395872
C	0.357956	2.926510	-1.324812
H	-0.014957	2.859166	-2.347525
H	1.129564	3.690445	-1.280044
H	-0.478297	3.232924	-0.694658
C	-2.974707	-0.221679	-0.041312
C	-3.968644	-1.197158	-0.004470
F	-4.915185	-1.157755	0.943009
C	-4.071246	-2.238439	-0.909363
H	-4.872768	-2.956024	-0.799598
C	-3.160094	-2.323394	-1.943004
H	-3.229552	-3.125176	-2.664905
C	-2.169438	-1.364697	-2.056690
H	-1.461315	-1.389652	-2.874476
C	-2.090900	-0.338551	-1.128327
C	-2.872512	0.964143	0.939016
C	-3.462796	2.198560	0.260556
C	-3.566606	0.754687	2.289023
H	-2.940938	2.440980	-0.663995
H	-3.395427	3.060291	0.926336
H	-4.513181	2.033328	0.023105
H	-4.650417	0.762017	2.227196
H	-3.271022	1.581298	2.935730
H	-3.260709	-0.174659	2.774244
O	-1.515340	1.258689	1.203206
H	-1.153448	0.575206	1.775089

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.399119
C1	C5	1.367414
C1	F10	1.333619
C2	C3	1.368581
C2	H11	1.081723
C3	C4	1.408503
C3	H12	1.082172
C4	C9	1.413617
C4	C6	1.412512
C5	C6	1.410093
C5	F13	1.324570
C6	N8	1.348761
C7	C14	1.428860
C7	C9	1.361841
C7	O15	1.354045
N8	C14	1.299435
C9	H16	1.083042
C14	C17	1.493908
O15	C30	1.367673
C17	H20	1.091010
C17	H18	1.090661
C17	H19	1.086729
C21	C31	1.541966
C21	C30	1.405836
C21	C22	1.393136
C22	C24	1.383338
C22	F23	1.339854
C24	C26	1.380518
C24	H25	1.081395
C26	C28	1.383266
C26	H27	1.081120
C28	C30	1.386002
C28	H29	1.082051
C31	C33	1.532370
C31	C32	1.527262
C31	O40	1.413672
C32	H35	1.091046
C32	H36	1.089492
C32	H34	1.088989
C33	H39	1.092106
C33	H38	1.090360
C33	H37	1.085598
O40	H41	0.961855

Total SCF energy

	Value	Units
Total Energy	-1238.49624013	Eh
Nuclear Repulsion	2226.33979752	Eh
Electronic Energy	-3464.83603765	Eh
One Electron Energy	-6119.51781593	Eh
Two Electron Energy	2654.68177828	Eh
Potential Energy	-2472.09235705	Eh
Kinetic Energy	1233.59611692	Eh
Virial Ratio	2.00397223
Dispersion correction	-0.022101031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.79481	27.01711	-1.77770
y	4.97251	-6.32731	-1.35480
z	-2.60165	2.34077	-0.26088
μ [Debye]			5.71976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49624013	Eh
Nuclear Repulsion	2226.33979752	Eh
Dispersion correction	-0.022101031	Eh

Report data

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