ipflufenoquin_CONF5_octanol

Title:	ipflufenoquin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380535
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_CONF5_octanol
C	4.525463	-0.780397	-0.711886
C	3.692601	-1.851574	-1.051289
C	2.366887	-1.811023	-0.713462
C	1.837128	-0.696310	-0.031811
C	4.040134	0.310224	-0.049238
C	2.678904	0.385463	0.306699
C	0.051034	0.523453	0.984726
N	2.233391	1.482482	0.955318
C	0.477437	-0.597807	0.338166
F	5.820482	-0.827696	-1.041898
H	4.111449	-2.699733	-1.577013
H	1.716643	-2.636912	-0.970522
F	4.853744	1.315964	0.267478
C	0.976312	1.568762	1.287118
O	-1.216588	0.745798	1.398340
H	-0.191797	-1.414430	0.097882
C	0.507541	2.794676	1.999710
H	1.344056	3.469551	2.166699
H	0.060712	2.554105	2.966032
H	-0.250699	3.326142	1.420980
C	-2.872625	-0.151290	-0.135643
C	-3.822124	-1.165920	-0.271465
F	-4.516041	-1.262050	-1.419599
C	-4.111558	-2.112505	0.689215
H	-4.869210	-2.860201	0.494435
C	-3.419650	-2.077375	1.886563
H	-3.629618	-2.804160	2.659298
C	-2.450991	-1.111359	2.079394
H	-1.888138	-1.068912	3.003060
C	-2.185956	-0.176909	1.086758
C	-2.641136	0.864344	-1.274924
C	-2.034261	0.152307	-2.482568
C	-3.945701	1.579613	-1.643049
H	-1.865435	0.869435	-3.288008
H	-2.680895	-0.631217	-2.870160
H	-1.074412	-0.299634	-2.226447
H	-3.730503	2.344591	-2.391276
H	-4.376945	2.075667	-0.769966
H	-4.704225	0.924061	-2.059905
O	-1.693446	1.849704	-0.925005
H	-2.092993	2.463800	-0.298307

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	1.365321
C1	C2	1.398669
C1	F10	1.337243
C2	C3	1.368682
C2	H11	1.082217
C3	C4	1.409921
C3	H12	1.082123
C4	C9	1.412567
C4	C6	1.411881
C5	C6	1.409006
C5	F13	1.331835
C6	N8	1.350052
C7	O15	1.351806
C7	C14	1.428374
C7	C9	1.362748
N8	C14	1.302990
C9	H16	1.082813
C14	C17	1.493452
O15	C30	1.374098
C17	H18	1.087704
C17	H20	1.091931
C17	H19	1.091471
C21	C31	1.543717
C21	C30	1.402296
C21	C22	1.396234
C22	C24	1.379384
C22	F23	1.344981
C24	H25	1.082139
C24	C26	1.383334
C26	C28	1.381547
C26	H27	1.081398
C28	C30	1.388800
C28	H29	1.082481
C31	C33	1.532650
C31	O40	1.411203
C31	C32	1.527645
C32	H34	1.091562
C32	H35	1.087324
C32	H36	1.091402
C33	H38	1.092847
C33	H37	1.091488
C33	H39	1.085761
O40	H41	0.964107

Solvation input


CPCM Dielectric	-0.02639776Eh
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	-1238.51924075	Eh
Nuclear Repulsion	2226.83781206	Eh
Electronic Energy	-3465.35705280	Eh
One Electron Energy	-6120.96751306	Eh
Two Electron Energy	2655.61046025	Eh
Potential Energy	-2472.05892316	Eh
Kinetic Energy	1233.53968242	Eh
Virial Ratio	2.00403680
Dispersion correction	-0.021932010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.41549	25.58093	-2.83457
y	4.18976	-5.59070	-1.40094
z	-1.48381	1.89932	0.41551
μ [Debye]			8.10593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.51924075	Eh
Final Single Point Energy	-1238.54117276
CPCM Dielectric	-0.02639776	Eh
Nuclear Repulsion	2226.83781206	Eh
Dispersion correction	-0.021932010	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License