ipflufenoquin_CONF25_octanol

Title:	ipflufenoquin_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380547
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_CONF25_octanol
C	4.896824	-0.853938	0.527327
C	4.114805	-1.926311	0.970171
C	2.751955	-1.859401	0.862680
C	2.134345	-0.720867	0.304960
C	4.325584	0.263216	-0.009449
C	2.926166	0.362711	-0.136430
C	0.233598	0.525472	-0.428039
N	2.400653	1.482315	-0.674960
C	0.735752	-0.601149	0.151022
F	6.227598	-0.924722	0.628963
H	4.602102	-2.796742	1.389743
H	2.140943	-2.686267	1.200369
F	5.091196	1.271319	-0.421811
C	1.109787	1.579776	-0.824843
O	-1.083885	0.772759	-0.629726
H	0.094796	-1.408497	0.483711
C	0.551257	2.832847	-1.415234
H	-0.101847	3.349809	-0.708844
H	-0.042077	2.628741	-2.308007
H	1.360466	3.507434	-1.686070
C	-3.165472	-0.150970	0.045238
C	-4.106306	-1.148282	-0.224316
F	-5.310595	-1.142979	0.370675
C	-3.900260	-2.187958	-1.112107
H	-4.675573	-2.930057	-1.251034
C	-2.715153	-2.246938	-1.820545
H	-2.542864	-3.046473	-2.528154
C	-1.764096	-1.260801	-1.640924
H	-0.848184	-1.273046	-2.217776
C	-1.997212	-0.243333	-0.725761
C	-3.384056	0.994951	1.057703
C	-2.204831	1.135640	2.024181
C	-3.635261	2.300919	0.302875
H	-2.500068	1.805989	2.833004
H	-1.320189	1.563919	1.565426
H	-1.932923	0.176817	2.468909
H	-4.525974	2.221424	-0.325344
H	-2.803665	2.576899	-0.342487
H	-3.792461	3.117020	1.011123
O	-4.479037	0.726009	1.910526
H	-5.302650	0.910650	1.446946

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	1.364726
C1	F10	1.336525
C1	C2	1.399160
C2	H11	1.082196
C2	C3	1.368719
C3	H12	1.082163
C3	C4	1.410232
C4	C9	1.412123
C4	C6	1.412780
C5	C6	1.408685
C5	F13	1.331344
C6	N8	1.348959
C7	O15	1.355577
C7	C14	1.427136
C7	C9	1.362624
N8	C14	1.303188
C9	H16	1.083198
C14	C17	1.493554
O15	C30	1.369610
C17	H18	1.092145
C17	H19	1.091214
C17	H20	1.087768
C21	C30	1.402784
C21	C22	1.397304
C21	C31	1.544668
C22	F23	1.343263
C22	C24	1.382590
C24	C26	1.381970
C24	H25	1.082184
C26	C28	1.381752
C26	H27	1.081504
C28	C30	1.388203
C28	H29	1.082498
C31	O40	1.413726
C31	C32	1.531158
C31	C33	1.529190
C32	H35	1.084652
C32	H34	1.091205
C32	H36	1.091356
C33	H38	1.088214
C33	H39	1.091947
C33	H37	1.092862
O40	H41	0.962983

Solvation input


CPCM Dielectric	-0.02688160Eh
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	-1238.51829369	Eh
Nuclear Repulsion	2187.92018353	Eh
Electronic Energy	-3426.43847722	Eh
One Electron Energy	-6042.46273966	Eh
Two Electron Energy	2616.02426244	Eh
Potential Energy	-2472.05080746	Eh
Kinetic Energy	1233.53251377	Eh
Virial Ratio	2.00404187
Dispersion correction	-0.021329367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.42787	24.85069	-1.57718
y	8.04743	-9.15445	-1.10702
z	0.52056	-1.21904	-0.69848
μ [Debye]			5.20967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51829369	Eh
Final Single Point Energy	-1238.53962306
CPCM Dielectric	-0.0268816	Eh
Nuclear Repulsion	2187.92018353	Eh
Dispersion correction	-0.021329367	Eh

Report data

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