ipflufenoquin_CONF65_water

Title:	ipflufenoquin_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380497
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_CONF65_water
C	4.667286	-0.850367	0.841251
C	3.789007	-1.820241	1.335374
C	2.445759	-1.693824	1.106748
C	1.945625	-0.594583	0.379511
C	4.210350	0.227628	0.139440
C	2.833044	0.392345	-0.104797
C	0.184427	0.661376	-0.628781
N	2.416786	1.480629	-0.788551
C	0.573023	-0.426571	0.093243
F	5.979612	-0.983739	1.059027
H	4.187178	-2.660258	1.888933
H	1.758932	-2.441841	1.479936
F	5.070376	1.134102	-0.325742
C	1.146922	1.629388	-1.044396
O	-1.094035	0.936452	-0.983969
H	-0.137392	-1.166781	0.441158
C	0.696525	2.844887	-1.784779
H	1.548496	3.473678	-2.029788
H	-0.004178	3.432908	-1.188873
H	0.184382	2.580917	-2.711568
C	-3.058196	-0.094517	-0.048326
C	-3.963504	-1.149457	-0.221467
F	-4.985537	-1.293588	0.634431
C	-3.875875	-2.100964	-1.215159
H	-4.621765	-2.882337	-1.274824
C	-2.830684	-2.030076	-2.120228
H	-2.744760	-2.762203	-2.910815
C	-1.903342	-1.015376	-2.005851
H	-1.083245	-0.934180	-2.707686
C	-2.025911	-0.072988	-0.990514
C	-3.260668	0.886853	1.121383
C	-2.960218	0.156634	2.430338
C	-2.415347	2.160304	1.088681
H	-1.920995	-0.169397	2.441122
H	-3.587744	-0.719335	2.582328
H	-3.108142	0.827925	3.277686
H	-1.354348	1.975127	1.239080
H	-2.748222	2.789457	1.916467
H	-2.550500	2.729378	0.168594
O	-4.625920	1.280190	1.157133
H	-4.778774	1.883416	0.421279

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	C5	1.365065
C1	F10	1.336942
C1	C2	1.398638
C2	H11	1.081941
C2	C3	1.368417
C3	H12	1.081910
C3	C4	1.409730
C4	C9	1.412166
C4	C6	1.412832
C5	C6	1.408458
C5	F13	1.333317
C6	N8	1.350982
C7	O15	1.355098
C7	C14	1.426948
C7	C9	1.362334
N8	C14	1.303894
C9	H16	1.083349
C14	C17	1.492803
O15	C30	1.373829
C17	H18	1.086859
C17	H19	1.091722
C17	H20	1.091288
C21	C30	1.397782
C21	C22	1.400878
C21	C31	1.540228
C22	F23	1.340853
C22	C24	1.378575
C24	C26	1.384413
C24	H25	1.081876
C26	C28	1.379370
C26	H27	1.080935
C28	C30	1.390693
C28	H29	1.082462
C31	O40	1.421234
C31	C33	1.528828
C31	C32	1.528677
C32	H36	1.091106
C32	H34	1.089219
C32	H35	1.088215
C33	H39	1.090262
C33	H38	1.091727
C33	H37	1.087488
O40	H41	0.963705

Solvation input


CPCM Dielectric	-0.03405132Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
C	1.8500
N	1.8900
F	1.7300
H	1.2000
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-1238.50951178	Eh
Nuclear Repulsion	2197.87339775	Eh
Electronic Energy	-3436.38290953	Eh
One Electron Energy	-6062.31073226	Eh
Two Electron Energy	2625.92782273	Eh
Potential Energy	-2472.05542658	Eh
Kinetic Energy	1233.54591481	Eh
Virial Ratio	2.00402384
Dispersion correction	-0.021537195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.02904	23.75699	-1.27205
y	6.48420	-7.59113	-1.10693
z	1.53382	-2.05956	-0.52574
μ [Debye]			4.48956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.50951178	Eh
Final Single Point Energy	-1238.53104897
CPCM Dielectric	-0.03405132	Eh
Nuclear Repulsion	2197.87339775	Eh
Dispersion correction	-0.021537195	Eh

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