ipflufenoquin_CONF33_water

Title:	ipflufenoquin_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380512
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_CONF33_water
C	4.662463	-0.799775	0.764482
C	3.865832	-1.926132	0.999141
C	2.531939	-1.883555	0.697312
C	1.959820	-0.716898	0.149105
C	4.133304	0.345231	0.242306
C	2.764392	0.419745	-0.082732
C	0.130313	0.539938	-0.731285
N	2.277254	1.568009	-0.599454
C	0.593558	-0.622300	-0.191377
F	5.967271	-0.849013	1.057029
H	4.319105	-2.816388	1.414746
H	1.906184	-2.748400	0.872863
F	4.910153	1.407712	0.030523
C	1.014353	1.644061	-0.917388
O	-1.148078	0.764452	-1.115466
H	-0.050835	-1.475315	-0.020508
C	0.490858	2.925636	-1.475626
H	1.292121	3.656626	-1.549139
H	-0.296418	3.340408	-0.842893
H	0.061461	2.784465	-2.468822
C	-3.029710	-0.203116	0.021372
C	-3.976041	-1.223971	-0.040541
F	-4.969557	-1.279824	0.860512
C	-3.976952	-2.228663	-0.990533
H	-4.746965	-2.988416	-0.961258
C	-2.997348	-2.234835	-1.964851
H	-2.982368	-3.011891	-2.716345
C	-2.043725	-1.232959	-1.977462
H	-1.276623	-1.207222	-2.740852
C	-2.074780	-0.244976	-1.006956
C	-3.001742	0.924643	1.068608
C	-3.480800	2.220729	0.416592
C	-3.846462	0.676212	2.320654
H	-3.460647	3.036079	1.142100
H	-4.508767	2.107078	0.073688
H	-2.873794	2.515035	-0.438483
H	-3.623339	1.475246	3.028206
H	-3.606325	-0.270655	2.805513
H	-4.915256	0.711176	2.127217
O	-1.662869	1.136219	1.491284
H	-1.383066	0.366935	2.000467

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	1.338108
C1	C2	1.399416
C1	C5	1.365180
C2	H11	1.082007
C2	C3	1.368278
C3	C4	1.410298
C3	H12	1.081825
C4	C6	1.411751
C4	C9	1.411222
C5	C6	1.408944
C5	F13	1.333121
C6	N8	1.350117
C7	C14	1.426621
C7	O15	1.353619
C7	C9	1.362679
N8	C14	1.304525
C9	H16	1.082623
C14	C17	1.492686
O15	C30	1.374589
C17	H18	1.087094
C17	H20	1.091215
C17	H19	1.091875
C21	C22	1.393385
C21	C30	1.403959
C21	C31	1.539261
C22	F23	1.342419
C22	C24	1.382712
C24	H25	1.082128
C24	C26	1.381650
C26	H27	1.081103
C26	C28	1.383225
C28	H29	1.082530
C28	C30	1.385264
C31	C32	1.527894
C31	O40	1.419859
C31	C33	1.530650
C32	H34	1.091588
C32	H35	1.089594
C32	H36	1.089140
C33	H37	1.090353
C33	H39	1.086720
C33	H38	1.090555
O40	H41	0.964031

Solvation input


CPCM Dielectric	-0.03192827Eh
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	-1238.51006734	Eh
Nuclear Repulsion	2213.07913259	Eh
Electronic Energy	-3451.58919993	Eh
One Electron Energy	-6093.44447456	Eh
Two Electron Energy	2641.85527463	Eh
Potential Energy	-2472.06000004	Eh
Kinetic Energy	1233.54993269	Eh
Virial Ratio	2.00402102
Dispersion correction	-0.021596388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.93912	27.50139	-2.43774
y	5.81650	-8.08349	-2.26699
z	-0.32228	0.18181	-0.14047
μ [Debye]			8.46902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51006734	Eh
Final Single Point Energy	-1238.53166373
CPCM Dielectric	-0.03192827	Eh
Nuclear Repulsion	2213.07913259	Eh
Dispersion correction	-0.021596388	Eh

Report data

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