ipflufenoquin_CONF49_gas

Title:	ipflufenoquin_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380562
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_CONF49_gas
C	5.124725	-0.757486	0.254525
C	4.572177	-1.508948	1.299855
C	3.235612	-1.418397	1.570950
C	2.413466	-0.567586	0.805706
C	4.352401	0.076018	-0.505626
C	2.970122	0.200671	-0.244787
C	0.314350	0.409367	0.224119
N	2.244542	1.044816	-1.004561
C	1.025276	-0.437641	1.015950
F	6.427082	-0.865493	0.001085
H	5.220191	-2.156143	1.875073
H	2.802652	-2.001433	2.372859
F	4.893544	0.768858	-1.494882
C	0.963704	1.164650	-0.791930
O	-1.028287	0.577509	0.425544
H	0.530987	-1.009134	1.792768
C	0.185047	2.121998	-1.637279
H	0.857986	2.621590	-2.328832
H	-0.312555	2.876821	-1.026440
H	-0.591264	1.613910	-2.212363
C	-3.279323	-0.061621	0.087127
C	-4.151059	-0.810259	-0.695439
F	-5.472775	-0.714383	-0.508933
C	-3.755552	-1.676825	-1.700699
H	-4.504628	-2.227375	-2.252543
C	-2.411317	-1.810147	-1.969526
H	-2.074716	-2.482409	-2.746421
C	-1.486313	-1.071385	-1.251291
H	-0.433846	-1.176103	-1.474358
C	-1.923270	-0.207705	-0.258459
C	-3.703522	0.889045	1.229737
C	-3.640183	2.331242	0.712923
C	-5.102788	0.634885	1.791713
H	-2.643592	2.606497	0.366086
H	-3.923403	3.023501	1.507611
H	-4.328536	2.474388	-0.120460
H	-5.893419	0.927768	1.107646
H	-5.201366	1.241789	2.691631
H	-5.248716	-0.405514	2.078978
O	-2.867875	0.703561	2.351462
H	-1.973575	0.964189	2.117959

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	1.367129
C1	C2	1.400971
C1	F10	1.331177
C2	C3	1.366784
C2	H11	1.081508
C3	H12	1.081870
C3	C4	1.409043
C4	C9	1.410021
C4	C6	1.415493
C5	C6	1.412186
C5	F13	1.323439
C6	N8	1.347703
C7	O15	1.368034
C7	C14	1.422838
C7	C9	1.360086
N8	C14	1.303886
C9	H16	1.083684
C14	C17	1.495806
O15	C30	1.373104
C17	H19	1.091096
C17	H18	1.086593
C17	H20	1.091574
C21	C22	1.390249
C21	C30	1.407000
C21	C31	1.545726
C22	F23	1.338249
C22	C24	1.384886
C24	C26	1.377320
C24	H25	1.081088
C26	C28	1.384653
C26	H27	1.081112
C28	C30	1.386575
C28	H29	1.080931
C31	C33	1.529170
C31	O40	1.411020
C31	C32	1.533310
C32	H34	1.090530
C32	H36	1.090343
C32	H35	1.091313
C33	H38	1.089909
C33	H37	1.085737
C33	H39	1.089149
O40	H41	0.960324

Total SCF energy

	Value	Units
Total Energy	-1238.49837369	Eh
Nuclear Repulsion	2182.70950980	Eh
Electronic Energy	-3421.20788349	Eh
One Electron Energy	-6031.52798504	Eh
Two Electron Energy	2610.32010155	Eh
Potential Energy	-2472.07106471	Eh
Kinetic Energy	1233.57269102	Eh
Virial Ratio	2.00399302
Dispersion correction	-0.021126077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.49091	31.24411	-0.24680
y	7.36098	-7.89054	-0.52956
z	5.57312	-5.49455	0.07857
μ [Debye]			1.49839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.49837369	Eh
Final Single Point Energy	-1238.51949976
Nuclear Repulsion	2182.7095098	Eh
Dispersion correction	-0.021126077	Eh

Report data

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