ipflufenoquin_CONF61_octanol

Title:	ipflufenoquin_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380532
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_CONF61_octanol
C	4.623041	-0.891447	-0.600662
C	3.790528	-1.997213	-0.807219
C	2.453888	-1.900951	-0.527520
C	1.913606	-0.697182	-0.029679
C	4.125819	0.286927	-0.122593
C	2.756413	0.415477	0.180517
C	0.117187	0.666094	0.758745
N	2.308762	1.594509	0.660990
C	0.543209	-0.535381	0.275673
F	5.927341	-0.992917	-0.876371
H	4.218161	-2.915913	-1.187292
H	1.804295	-2.751802	-0.686279
F	4.929332	1.332160	0.063739
C	1.046086	1.734699	0.947593
O	-1.162096	0.967007	1.080840
H	-0.132139	-1.368049	0.122986
C	0.575184	3.046008	1.484568
H	1.418212	3.725333	1.591410
H	0.097788	2.933084	2.459446
H	-0.157492	3.510571	0.821418
C	-2.958697	-0.135878	-0.084539
C	-3.871445	-1.194236	0.003839
F	-4.690246	-1.454905	-1.024442
C	-3.979766	-2.042616	1.086154
H	-4.719587	-2.832349	1.073124
C	-3.136741	-1.862053	2.168502
H	-3.209747	-2.511852	3.029789
C	-2.195452	-0.853019	2.132127
H	-1.517283	-0.697434	2.961322
C	-2.114734	-0.019059	1.023832
C	-2.954793	0.755945	-1.334355
C	-2.183817	2.073657	-1.230764
C	-2.382445	-0.037715	-2.513016
H	-1.103316	1.947733	-1.216342
H	-2.490882	2.676179	-0.376438
H	-2.408588	2.649822	-2.133510
H	-2.416062	0.566767	-3.423703
H	-2.927212	-0.961045	-2.706414
H	-1.337252	-0.294241	-2.332402
O	-4.322366	1.082888	-1.540949
H	-4.385132	1.574157	-2.369626

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	1.336978
C1	C2	1.399451
C1	C5	1.365410
C2	C3	1.368979
C2	H11	1.082282
C3	C4	1.410252
C3	H12	1.082184
C4	C6	1.411565
C4	C9	1.413297
C5	C6	1.408429
C5	F13	1.331490
C6	N8	1.349579
C7	O15	1.353092
C7	C14	1.428437
C7	C9	1.363230
N8	C14	1.302361
C9	H16	1.082933
C14	C17	1.493192
O15	C30	1.372259
C17	H20	1.091971
C17	H19	1.091350
C17	H18	1.087931
C21	C31	1.535384
C21	C30	1.398001
C21	C22	1.400372
C22	C24	1.379452
C22	F23	1.340054
C24	C26	1.383753
C24	H25	1.082212
C26	C28	1.380398
C26	H27	1.081381
C28	H29	1.082444
C28	C30	1.389360
C31	O40	1.421207
C31	C32	1.530196
C31	C33	1.531901
C32	H35	1.089585
C32	H36	1.094275
C32	H34	1.087910
C33	H37	1.093563
C33	H39	1.091263
C33	H38	1.089363
O40	H41	0.965396

Solvation input


CPCM Dielectric	-0.02893651Eh
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	-1238.51697706	Eh
Nuclear Repulsion	2211.03557280	Eh
Electronic Energy	-3449.55254986	Eh
One Electron Energy	-6088.98679211	Eh
Two Electron Energy	2639.43424225	Eh
Potential Energy	-2472.05527308	Eh
Kinetic Energy	1233.53829602	Eh
Virial Ratio	2.00403610
Dispersion correction	-0.021859426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.72573	22.46532	-1.26041
y	5.96601	-7.16701	-1.20101
z	-2.27449	2.09905	-0.17544
μ [Debye]			4.44765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51697706	Eh
Final Single Point Energy	-1238.53883648
CPCM Dielectric	-0.02893651	Eh
Nuclear Repulsion	2211.0355728	Eh
Dispersion correction	-0.021859426	Eh

Report data

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