ipflufenoquin_CONF48_gas

Title:	ipflufenoquin_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380563
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF48_gas
C	4.424145	-0.734242	1.039811
C	3.629525	-1.880347	1.152177
C	2.352670	-1.875936	0.660725
C	1.833852	-0.723239	0.039961
C	3.949426	0.397764	0.436816
C	2.639299	0.430849	-0.084960
C	0.097732	0.515621	-1.046272
N	2.205168	1.564625	-0.674592
C	0.516620	-0.645697	-0.466222
F	5.661618	-0.753359	1.534840
H	4.043834	-2.756424	1.632537
H	1.734611	-2.759906	0.747919
F	4.713821	1.474824	0.344064
C	0.994090	1.626451	-1.144569
O	-1.136924	0.726790	-1.547260
H	-0.135966	-1.506287	-0.383487
C	0.530721	2.897324	-1.779655
H	-0.334556	3.301147	-1.252325
H	0.225923	2.738885	-2.815265
H	1.336167	3.626487	-1.758866
C	-2.819073	-0.187620	-0.051219
C	-3.809865	-1.167743	0.030613
F	-4.548265	-1.260059	1.148958
C	-4.110290	-2.074221	-0.965287
H	-4.898550	-2.797040	-0.805845
C	-3.397087	-2.022699	-2.147996
H	-3.614584	-2.717055	-2.947494
C	-2.401681	-1.076974	-2.294853
H	-1.827976	-1.011173	-3.209542
C	-2.124426	-0.180538	-1.270745
C	-2.608224	0.796482	1.122749
C	-3.872267	1.636559	1.314776
C	-2.234355	0.035918	2.399854
H	-4.088528	2.204666	0.409798
H	-3.712545	2.346335	2.127007
H	-4.743828	1.036282	1.557512
H	-2.034708	0.753046	3.197738
H	-1.329140	-0.557731	2.244042
H	-3.011697	-0.636086	2.748300
O	-1.594680	1.738951	0.860178
H	-0.751161	1.385793	1.156396

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	F10	1.332951
C1	C2	1.399144
C1	C5	1.367625
C2	H11	1.081623
C2	C3	1.368175
C3	H12	1.082129
C3	C4	1.408272
C4	C6	1.412894
C4	C9	1.413271
C5	C6	1.410595
C5	F13	1.323994
C6	N8	1.349661
C7	O15	1.349058
C7	C14	1.430756
C7	C9	1.364032
N8	C14	1.300542
C9	H16	1.083203
C14	C17	1.494377
O15	C30	1.369257
C17	H20	1.086671
C17	H18	1.090804
C17	H19	1.091097
C21	C30	1.403506
C21	C31	1.546323
C21	C22	1.396068
C22	F23	1.343299
C22	C24	1.379773
C24	H25	1.081315
C24	C26	1.382069
C26	C28	1.380868
C26	H27	1.081033
C28	H29	1.081722
C28	C30	1.388980
C31	C32	1.529839
C31	O40	1.408710
C31	C33	1.532721
C32	H35	1.090418
C32	H36	1.085759
C32	H34	1.090183
C33	H37	1.091215
C33	H39	1.085018
C33	H38	1.093668
O40	H41	0.961244

Total SCF energy

	Value	Units
Total Energy	-1238.49615274	Eh
Nuclear Repulsion	2235.56114449	Eh
Electronic Energy	-3474.05729723	Eh
One Electron Energy	-6137.58853464	Eh
Two Electron Energy	2663.53123741	Eh
Potential Energy	-2472.08327233	Eh
Kinetic Energy	1233.58711959	Eh
Virial Ratio	2.00397948
Dispersion correction	-0.022233600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.05384	25.60545	-1.44839
y	2.92623	-4.31848	-1.39225
z	-0.44289	0.26138	-0.18150
μ [Debye]			5.12734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49615274	Eh
Final Single Point Energy	-1238.51838634
Nuclear Repulsion	2235.56114449	Eh
Dispersion correction	-0.022233600	Eh

Report data

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