ipflufenoquin_CONF23_gas

Title:	ipflufenoquin_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/278124
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F3NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
ipflufenoquin_CONF23_gas
C	5.205825	-0.700523	0.246372
C	4.762450	-1.641148	1.185038
C	3.432231	-1.722969	1.490036
C	2.506740	-0.866083	0.862085
C	4.332099	0.145012	-0.378528
C	2.951069	0.082609	-0.088985
C	0.301051	-0.034055	0.461250
N	2.119941	0.933127	-0.721199
C	1.120380	-0.898079	1.119622
F	6.505514	-0.633488	-0.036675
H	5.488637	-2.290791	1.654552
H	3.084388	-2.447268	2.214688
F	4.776135	1.026485	-1.260930
C	0.839798	0.899756	-0.474102
O	-1.032966	-0.022154	0.765535
H	0.712222	-1.599916	1.836943
C	-0.040743	1.872538	-1.192113
H	0.577142	2.637069	-1.655620
H	-0.763789	2.345672	-0.527960
H	-0.613458	1.375075	-1.977931
C	-3.260454	0.095598	-0.051673
C	-4.172930	-0.465007	-0.941321
F	-5.472752	-0.157704	-0.840580
C	-3.842353	-1.349723	-1.950804
H	-4.615701	-1.716600	-2.611299
C	-2.528213	-1.751145	-2.074263
H	-2.240992	-2.441288	-2.855198
C	-1.581290	-1.291585	-1.177177
H	-0.560047	-1.641667	-1.245116
C	-1.952875	-0.401392	-0.179312
C	-3.658318	1.120650	1.033242
C	-4.801512	2.050787	0.617348
C	-4.047152	0.354148	2.300915
H	-4.638548	2.474804	-0.373576
H	-4.827175	2.875148	1.329367
H	-5.773160	1.569345	0.636554
H	-4.330895	1.051880	3.090537
H	-3.222625	-0.259973	2.668863
H	-4.891586	-0.309451	2.114229
O	-2.601877	2.019543	1.294496
H	-1.867882	1.535789	1.680219

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	C2	1.400875
C1	C5	1.367050
C1	F10	1.331841
C2	C3	1.367187
C2	H11	1.081585
C3	C4	1.408939
C3	H12	1.082000
C4	C6	1.414913
C4	C9	1.410441
C5	C6	1.412435
C5	F13	1.323932
C6	N8	1.346792
C7	C14	1.427282
C7	O15	1.368332
C7	C9	1.360622
N8	C14	1.304200
C9	H16	1.083382
C14	C17	1.495726
O15	C30	1.372148
C17	H20	1.092237
C17	H19	1.089840
C17	H18	1.086797
C21	C31	1.544690
C21	C30	1.404654
C21	C22	1.392251
C22	C24	1.382411
C22	F23	1.339448
C24	C26	1.379618
C24	H25	1.081166
C26	C28	1.382976
C26	H27	1.081042
C28	C30	1.387895
C28	H29	1.081716
C31	C33	1.531572
C31	C32	1.531344
C31	O40	1.411499
C32	H34	1.090082
C32	H35	1.089587
C32	H36	1.084553
C33	H38	1.091959
C33	H37	1.091258
C33	H39	1.090084
O40	H41	0.959973

Total SCF energy

	Value	Units
Total Energy	-1238.49833276	Eh
Nuclear Repulsion	2187.69507143	Eh
Electronic Energy	-3426.19340420	Eh
One Electron Energy	-6041.71068948	Eh
Two Electron Energy	2615.51728529	Eh
Potential Energy	-2472.06526011	Eh
Kinetic Energy	1233.56692735	Eh
Virial Ratio	2.00399768
Dispersion correction	-0.021499796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.14417	31.57623	-0.56794
y	2.82790	-4.28584	-1.45793
z	7.68913	-7.06340	0.62573
μ [Debye]			4.28325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49833276	Eh
Nuclear Repulsion	2187.69507143	Eh
Dispersion correction	-0.021499796	Eh

Report data

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