ipflufenoquin_CONF37_octanol

Title:	ipflufenoquin_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380543
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_CONF37_octanol
C	4.623492	-0.376384	-1.120802
C	3.849077	-1.414147	-1.650304
C	2.525779	-1.511761	-1.311420
C	1.943652	-0.580731	-0.426956
C	4.082974	0.543645	-0.269363
C	2.728559	0.464134	0.106732
C	0.124502	0.288251	0.856973
N	2.237173	1.387481	0.959934
C	0.589671	-0.640224	-0.026197
F	5.915786	-0.282013	-1.452028
H	4.309166	-2.127280	-2.322035
H	1.920894	-2.312591	-1.716616
F	4.835308	1.527902	0.218566
C	0.991219	1.320560	1.332102
O	-1.131603	0.336558	1.348534
H	-0.040898	-1.428115	-0.419779
C	0.465466	2.358810	2.266939
H	-0.363945	2.908979	1.818357
H	1.253411	3.065313	2.517804
H	0.092368	1.915955	3.192227
C	-3.026554	-0.227170	-0.036337
C	-4.014933	-1.196036	-0.221494
F	-5.051897	-0.930013	-1.034651
C	-4.032123	-2.432352	0.389942
H	-4.833350	-3.126613	0.172754
C	-3.026859	-2.745231	1.287604
H	-3.017597	-3.706814	1.782338
C	-2.051138	-1.807500	1.564190
H	-1.277953	-2.014545	2.293257
C	-2.068436	-0.573152	0.926699
C	-3.076792	1.125736	-0.777845
C	-3.387115	0.966250	-2.271179
C	-4.112595	2.013767	-0.094802
H	-3.232234	1.931676	-2.756080
H	-4.407179	0.663954	-2.483247
H	-2.714259	0.244723	-2.741439
H	-3.834782	2.209534	0.942296
H	-5.097917	1.550155	-0.094668
H	-4.194115	2.971028	-0.613596
O	-1.850154	1.820789	-0.681387
H	-1.219047	1.429682	-1.296789

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	1.398944
C1	F10	1.337401
C1	C5	1.365123
C2	H11	1.082341
C2	C3	1.369485
C3	H12	1.082312
C3	C4	1.409952
C4	C9	1.413298
C4	C6	1.411611
C5	F13	1.331482
C5	C6	1.407910
C6	N8	1.349809
C7	O15	1.349728
C7	C9	1.363245
C7	C14	1.429198
N8	C14	1.302071
C9	H16	1.083188
C14	C17	1.492749
O15	C30	1.372288
C17	H19	1.087629
C17	H18	1.091712
C17	H20	1.091550
C21	C30	1.401832
C21	C22	1.396380
C21	C31	1.543604
C22	C24	1.379357
C22	F23	1.344354
C24	H25	1.082189
C24	C26	1.383563
C26	C28	1.381257
C26	H27	1.081429
C28	C30	1.389356
C28	H29	1.082692
C31	O40	1.413168
C31	C32	1.533552
C31	C33	1.525790
C32	H36	1.092923
C32	H34	1.091405
C32	H35	1.084844
C33	H37	1.091365
C33	H39	1.091852
C33	H38	1.088942
O40	H41	0.964355

Solvation input


CPCM Dielectric	-0.02647292Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.6280

Total SCF energy

	Value	Units
Total Energy	-1238.51805550	Eh
Nuclear Repulsion	2209.14199615	Eh
Electronic Energy	-3447.66005166	Eh
One Electron Energy	-6085.24622605	Eh
Two Electron Energy	2637.58617440	Eh
Potential Energy	-2472.06318619	Eh
Kinetic Energy	1233.54513068	Eh
Virial Ratio	2.00403141
Dispersion correction	-0.021384926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.70336	27.67063	-2.03273
y	3.27434	-5.44123	-2.16689
z	1.00696	-1.62893	-0.62197
μ [Debye]			7.71562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.5180555	Eh
Final Single Point Energy	-1238.53944043
CPCM Dielectric	-0.02647292	Eh
Nuclear Repulsion	2209.14199615	Eh
Dispersion correction	-0.021384926	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License