ipflufenoquin_CONF66_water

Title:	ipflufenoquin_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380496
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_CONF66_water
C	4.561285	-0.891953	0.840423
C	3.695237	-1.953541	1.121321
C	2.371389	-1.850130	0.789499
C	1.880496	-0.685840	0.164040
C	4.110059	0.251382	0.245766
C	2.755138	0.386857	-0.114152
C	0.146230	0.621699	-0.829149
N	2.348643	1.527820	-0.713142
C	0.528105	-0.533055	-0.214335
F	5.855539	-1.000470	1.160031
H	4.086818	-2.843079	1.596711
H	1.693248	-2.665680	1.002403
F	4.953969	1.252269	-0.003319
C	1.099989	1.658067	-1.065338
O	-1.113469	0.898932	-1.249005
H	-0.167800	-1.337803	-0.013375
C	0.666535	2.922330	-1.730174
H	-0.087787	3.443638	-1.137389
H	0.225093	2.727555	-2.708826
H	1.516130	3.587307	-1.862840
C	-2.925320	-0.128855	-0.031604
C	-3.796224	-1.224728	-0.033343
F	-4.600442	-1.436962	1.018488
C	-3.878201	-2.155087	-1.048774
H	-4.592516	-2.964525	-0.975465
C	-3.038419	-2.032322	-2.141654
H	-3.090331	-2.746931	-2.951209
C	-2.119425	-1.002524	-2.176591
H	-1.433046	-0.897443	-3.006758
C	-2.068254	-0.085036	-1.135709
C	-2.977465	0.881031	1.130559
C	-2.334020	0.254446	2.365367
C	-2.313355	2.234334	0.866628
H	-1.286854	0.028229	2.165529
H	-2.824527	-0.669305	2.669719
H	-2.370721	0.950962	3.205026
H	-2.577525	2.889386	1.698087
H	-2.673553	2.702522	-0.050471
H	-1.228161	2.189256	0.838450
O	-4.338730	1.136688	1.448552
H	-4.712300	1.679667	0.744480

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	1.337542
C1	C2	1.398539
C1	C5	1.365444
C2	H11	1.081947
C2	C3	1.368712
C3	C4	1.409874
C3	H12	1.081816
C4	C6	1.411761
C4	C9	1.412612
C5	C6	1.408441
C5	F13	1.332667
C6	N8	1.351230
C7	C14	1.428111
C7	O15	1.356458
C7	C9	1.362821
N8	C14	1.303895
C9	H16	1.082723
C14	C17	1.492732
O15	C30	1.375734
C17	H18	1.091860
C17	H20	1.087017
C17	H19	1.091132
C21	C30	1.398403
C21	C22	1.399791
C21	C31	1.540523
C22	F23	1.340954
C22	C24	1.379633
C24	H25	1.082040
C24	C26	1.383724
C26	C28	1.380672
C26	H27	1.081083
C28	C30	1.388466
C28	H29	1.082282
C31	O40	1.421099
C31	C33	1.530402
C31	C32	1.526886
C32	H34	1.089801
C32	H36	1.091563
C32	H35	1.089286
C33	H39	1.086495
C33	H38	1.090877
C33	H37	1.090964
O40	H41	0.964416

Solvation input


CPCM Dielectric	-0.03372504Eh
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	-1238.50946195	Eh
Nuclear Repulsion	2214.36818136	Eh
Electronic Energy	-3452.87764331	Eh
One Electron Energy	-6095.33105811	Eh
Two Electron Energy	2642.45341480	Eh
Potential Energy	-2472.04884221	Eh
Kinetic Energy	1233.53938026	Eh
Virial Ratio	2.00402912
Dispersion correction	-0.022104853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.14705	22.58550	-1.56155
y	6.92164	-8.08076	-1.15912
z	-0.86861	-0.12703	-0.99564
μ [Debye]			5.55328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.50946195	Eh
Final Single Point Energy	-1238.5315668
CPCM Dielectric	-0.03372504	Eh
Nuclear Repulsion	2214.36818136	Eh
Dispersion correction	-0.022104853	Eh

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