ipflufenoquin_CONF8_octanol

Title:	ipflufenoquin_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380525
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_CONF8_octanol
C	4.387434	-0.733875	1.133906
C	3.573080	-1.861479	1.280887
C	2.299408	-1.846224	0.780139
C	1.806554	-0.702999	0.119458
C	3.938553	0.384838	0.492686
C	2.633711	0.431122	-0.036297
C	0.098613	0.531656	-1.005795
N	2.224161	1.552860	-0.665327
C	0.494985	-0.620853	-0.398003
F	5.628054	-0.756629	1.634490
H	3.966047	-2.730167	1.793048
H	1.661432	-2.713093	0.893038
F	4.729684	1.449104	0.365304
C	1.012587	1.621313	-1.138809
O	-1.131813	0.747492	-1.526265
H	-0.167836	-1.470505	-0.290019
C	0.584211	2.875569	-1.827669
H	0.242587	2.681511	-2.846476
H	1.414450	3.577407	-1.871437
H	-0.242170	3.357638	-1.300395
C	-2.863798	-0.161597	-0.086009
C	-3.839665	-1.157325	-0.018321
F	-4.597991	-1.255777	1.088429
C	-4.098783	-2.079613	-1.010965
H	-4.878670	-2.816070	-0.867062
C	-3.349478	-2.034261	-2.172661
H	-3.533467	-2.743871	-2.967733
C	-2.358164	-1.080185	-2.301169
H	-1.752585	-1.026341	-3.196719
C	-2.124483	-0.171263	-1.277720
C	-2.669066	0.819404	1.088369
C	-3.967772	1.580937	1.378281
C	-2.177583	0.056744	2.319050
H	-3.777690	2.327742	2.150671
H	-4.776967	0.948498	1.730428
H	-4.318391	2.103452	0.484986
H	-2.893103	-0.686636	2.659930
H	-2.009334	0.753585	3.141877
H	-1.235262	-0.453018	2.110373
O	-1.659174	1.770023	0.831336
H	-1.986663	2.415793	0.194474

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	1.337999
C1	C2	1.398666
C1	C5	1.365348
C2	H11	1.082290
C2	C3	1.368657
C3	H12	1.082230
C3	C4	1.409386
C4	C6	1.412331
C4	C9	1.412348
C5	C6	1.408750
C5	F13	1.332207
C6	N8	1.349706
C7	C14	1.428423
C7	O15	1.353301
C7	C9	1.361910
N8	C14	1.302606
C9	H16	1.083005
C14	C17	1.493718
O15	C30	1.375238
C17	H20	1.092389
C17	H19	1.088021
C17	H18	1.091940
C21	C31	1.542546
C21	C22	1.395841
C21	C30	1.402446
C22	C24	1.379529
C22	F23	1.345231
C24	H25	1.082266
C24	C26	1.383131
C26	C28	1.381839
C26	H27	1.081452
C28	C30	1.388594
C28	H29	1.082421
C31	C32	1.533173
C31	O40	1.410540
C31	C33	1.528981
C32	H34	1.091071
C32	H35	1.085718
C32	H36	1.092672
C33	H39	1.091500
C33	H38	1.091302
C33	H37	1.086638
O40	H41	0.964293

Solvation input


CPCM Dielectric	-0.02651048Eh
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	-1238.51895644	Eh
Nuclear Repulsion	2233.01259820	Eh
Electronic Energy	-3471.53155464	Eh
One Electron Energy	-6133.34014608	Eh
Two Electron Energy	2661.80859144	Eh
Potential Energy	-2472.05892328	Eh
Kinetic Energy	1233.53996684	Eh
Virial Ratio	2.00403634
Dispersion correction	-0.022095818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.86684	25.12018	-2.74667
y	3.69700	-5.11907	-1.42207
z	-1.44665	0.66349	-0.78317
μ [Debye]			8.10981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51895644	Eh
Final Single Point Energy	-1238.54105225
CPCM Dielectric	-0.02651048	Eh
Nuclear Repulsion	2233.0125982	Eh
Dispersion correction	-0.022095818	Eh

Report data

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