cyflufenamid_CONF174_octanol

Title:	cyflufenamid_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402334
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF174_octanol
F	2.256298	-0.436516	2.382639
F	1.715896	-0.600686	-3.512659
F	0.076314	-0.920369	-2.170907
F	0.780004	1.077495	-2.556056
F	4.863307	-0.483627	1.833759
O	-1.492173	-1.460526	1.223564
O	1.021503	2.351815	0.441010
N	-0.160296	-1.486917	0.938161
N	-0.543334	0.723105	0.263559
C	-1.507890	-2.929142	3.162510
C	-2.314712	-2.298079	4.254405
C	-2.383393	-3.776848	4.033315
C	-1.916131	-2.720091	1.737085
C	0.263727	-0.376723	0.485670
C	1.698131	-0.339984	0.104684
C	2.147058	-0.289555	-1.220072
C	2.642375	-0.403236	1.110384
C	-0.127074	2.023248	0.230043
C	-1.217069	3.043058	-0.043143
C	3.506260	-0.289907	-1.496486
C	1.178713	-0.189578	-2.362610
C	-2.442549	2.517300	-0.735743
C	3.997068	-0.415989	0.826564
C	4.438621	-0.355119	-0.473454
C	-3.583150	2.172785	-0.014462
C	-2.439904	2.329285	-2.117115
C	-4.695227	1.643975	-0.657780
C	-3.549342	1.803811	-2.761020
C	-4.679898	1.456108	-2.032021
H	-0.438746	-3.009430	3.329991
H	-3.174073	-1.701738	3.970642
H	-1.791594	-1.934797	5.129788
H	-3.288761	-4.185918	3.600216
H	-1.904119	-4.428883	4.752251
H	-3.004408	-2.703402	1.648868
H	-1.540659	-3.521210	1.093892
H	-1.537208	0.543053	0.195068
H	-0.755793	3.843341	-0.624251
H	-1.481405	3.480444	0.924741
H	3.866070	-0.247218	-2.514292
H	5.498986	-0.362536	-0.687607
H	-3.602476	2.317049	1.059658
H	-1.564163	2.600995	-2.693728
H	-5.573826	1.380288	-0.082907
H	-3.531306	1.663450	-3.834284
H	-5.545132	1.043350	-2.534768

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.329961
F2	C21	1.334237
F3	C21	1.336446
F4	C21	1.342335
F5	C23	1.330183
O6	C13	1.424763
O6	N8	1.362368
O7	C18	1.213133
N8	C14	1.271642
N9	C18	1.365565
N9	C14	1.382137
N9	H37	1.012371
C10	C13	1.497398
C10	C11	1.497143
C10	C12	1.497802
C10	H30	1.085157
C11	H32	1.082553
C11	H31	1.083811
C11	C12	1.496782
C12	H33	1.083792
C12	H34	1.082461
C13	H36	1.093832
C13	H35	1.091974
C14	C15	1.484593
C15	C16	1.399663
C15	C17	1.380953
C16	C20	1.387024
C16	C21	1.501026
C17	C23	1.384164
C18	C19	1.517476
C19	H39	1.094522
C19	H38	1.091290
C19	C22	1.502637
C20	H40	1.080377
C20	C24	1.385693
C22	C25	1.392806
C22	C26	1.394111
C23	C24	1.374307
C24	H41	1.081800
C25	H42	1.083937
C25	C27	1.389321
C26	H43	1.083158
C26	C28	1.386214
C27	C29	1.387108
C27	H44	1.082565
C28	C29	1.389422
C28	H45	1.082554
C29	H46	1.082476

Solvation input


CPCM Dielectric	-0.02960667Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.67062949	Eh
Nuclear Repulsion	2936.73332677	Eh
Electronic Energy	-4468.40395627	Eh
One Electron Energy	-7943.60105414	Eh
Two Electron Energy	3475.19709787	Eh
Potential Energy	-3057.45044409	Eh
Kinetic Energy	1525.77981459	Eh
Virial Ratio	2.00386086
Dispersion correction	-0.023680867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.68685	35.36737	-1.31948
y	-3.72913	3.37985	-0.34928
z	15.58770	-16.09928	-0.51158
μ [Debye]			3.70505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67062949	Eh
Final Single Point Energy	-1531.69431036
CPCM Dielectric	-0.02960667	Eh
Nuclear Repulsion	2936.73332677	Eh
Dispersion correction	-0.023680867	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License