ipflufenoquin_CONF14_gas

Title:	ipflufenoquin_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380579
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_CONF14_gas
C	4.601406	-0.608041	-0.929750
C	3.757681	-1.586318	-1.468642
C	2.424910	-1.584984	-1.159493
C	1.894533	-0.604539	-0.297939
C	4.115156	0.358495	-0.094542
C	2.745756	0.384696	0.243410
C	0.113245	0.432048	0.910084
N	2.304138	1.352400	1.071088
C	0.531248	-0.551681	0.066702
F	5.898537	-0.626567	-1.239297
H	4.180191	-2.333553	-2.126745
H	1.772138	-2.341267	-1.575209
F	4.925220	1.279856	0.405603
C	1.047204	1.393285	1.400484
O	-1.157214	0.590888	1.354432
H	-0.153842	-1.291987	-0.327256
C	0.590411	2.486237	2.315152
H	-0.138932	3.136143	1.827683
H	1.445234	3.090004	2.607405
H	0.113375	2.090757	3.212726
C	-2.972576	-0.157497	-0.061120
C	-3.948602	-1.148362	-0.188719
F	-4.858306	-1.047896	-1.171246
C	-4.059949	-2.251661	0.630907
H	-4.846876	-2.971069	0.450354
C	-3.161426	-2.401584	1.672081
H	-3.228464	-3.256391	2.330461
C	-2.187538	-1.443396	1.868572
H	-1.485960	-1.525241	2.688225
C	-2.106488	-0.342667	1.023839
C	-2.908480	1.014055	-1.063193
C	-2.659942	0.479650	-2.474768
C	-4.195172	1.844344	-0.993950
H	-2.580094	1.318621	-3.166396
H	-3.455275	-0.170973	-2.824641
H	-1.719822	-0.071733	-2.511379
H	-4.105845	2.698308	-1.666564
H	-4.358739	2.224671	0.017621
H	-5.082235	1.286264	-1.279158
O	-1.810359	1.861190	-0.826326
H	-1.973065	2.375557	-0.031251

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	1.366822
C1	C2	1.399751
C1	F10	1.333683
C2	H11	1.081654
C2	C3	1.368157
C3	H12	1.082079
C3	C4	1.408846
C4	C6	1.412878
C4	C9	1.412198
C5	C6	1.410728
C5	F13	1.324860
C6	N8	1.347786
C7	C14	1.427147
C7	O15	1.355264
C7	C9	1.361522
N8	C14	1.300022
C9	H16	1.082868
C14	C17	1.496603
O15	C30	1.371837
C17	H19	1.086586
C17	H18	1.091762
C17	H20	1.090691
C21	C22	1.396682
C21	C30	1.400547
C21	C31	1.542982
C22	C24	1.378932
C22	F23	1.342764
C24	C26	1.383425
C24	H25	1.081389
C26	C28	1.380286
C26	H27	1.081043
C28	H29	1.082008
C28	C30	1.389873
C31	C33	1.532890
C31	O40	1.406987
C31	C32	1.529674
C32	H36	1.090500
C32	H34	1.090228
C32	H35	1.085484
C33	H38	1.093014
C33	H37	1.090708
C33	H39	1.086130
O40	H41	0.960828

Total SCF energy

	Value	Units
Total Energy	-1238.49791509	Eh
Nuclear Repulsion	2213.71863817	Eh
Electronic Energy	-3452.21655327	Eh
One Electron Energy	-6094.16481884	Eh
Two Electron Energy	2641.94826558	Eh
Potential Energy	-2472.07905634	Eh
Kinetic Energy	1233.58114124	Eh
Virial Ratio	2.00398577
Dispersion correction	-0.021428068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.44061	27.47069	-1.96992
y	4.28175	-5.21904	-0.93730
z	-0.34800	0.59730	0.24930
μ [Debye]			5.58111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49791509	Eh
Final Single Point Energy	-1238.51934316
Nuclear Repulsion	2213.71863817	Eh
Dispersion correction	-0.021428068	Eh

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