cyflufenamid_CONF367_octanol

Title:	cyflufenamid_CONF367_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402281
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_CONF367_octanol
F	2.417158	0.909863	2.160469
F	0.587197	-2.715208	-1.296727
F	-0.552177	-0.904001	-1.490237
F	0.840156	-1.467138	-3.024856
F	4.732824	1.366336	0.901230
O	-0.789377	-1.852967	2.440278
O	0.164576	2.085108	-0.067049
N	0.330719	-1.650475	1.686915
N	-0.684096	0.404392	1.204961
C	-1.099424	-4.201774	1.888678
C	-1.835436	-5.446320	2.279597
C	-2.515143	-4.405813	1.445625
C	-0.803717	-3.184188	2.946782
C	0.337406	-0.516682	1.109527
C	1.555850	-0.232959	0.307067
C	1.742596	-0.683896	-1.000724
C	2.581869	0.456293	0.918888
C	-0.751133	1.616604	0.573008
C	-2.067902	2.341073	0.750800
C	2.945060	-0.449113	-1.651623
C	0.655619	-1.442079	-1.703512
C	-2.493445	2.996616	-0.533417
C	3.776118	0.695052	0.265114
C	3.967639	0.240816	-1.019878
C	-2.486695	4.378873	-0.674816
C	-2.885108	2.210557	-1.615608
C	-2.867767	4.968845	-1.874093
C	-3.259421	2.795820	-2.815016
C	-3.251649	4.179227	-2.947583
H	-0.332736	-4.316876	1.129962
H	-2.144290	-5.552575	3.312933
H	-1.543791	-6.375475	1.807412
H	-3.285556	-3.803977	1.913274
H	-2.694641	-4.622629	0.400362
H	0.147510	-3.394157	3.445000
H	-1.586550	-3.182694	3.707934
H	-1.497923	0.107418	1.726402
H	-1.922231	3.092121	1.532421
H	-2.844089	1.662484	1.110433
H	3.108838	-0.797178	-2.661288
H	4.905288	0.425553	-1.527009
H	-2.182726	5.001808	0.157965
H	-2.895408	1.130444	-1.520350
H	-2.860397	6.047283	-1.968727
H	-3.558740	2.172393	-3.647912
H	-3.545683	4.637530	-3.883213

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	1.332058
F2	C21	1.338287
F3	C21	1.339323
F4	C21	1.334403
F5	C23	1.330621
O6	C13	1.424395
O6	N8	1.364981
O7	C18	1.211483
N8	C14	1.272363
N9	C18	1.368692
N9	C14	1.378750
N9	H37	1.011142
C10	C13	1.497501
C10	C11	1.497807
C10	C12	1.497394
C10	H30	1.084762
C11	H32	1.082287
C11	H31	1.083727
C11	C12	1.496718
C12	H34	1.082499
C12	H33	1.083715
C13	H35	1.094139
C13	H36	1.091871
C14	C15	1.486286
C15	C17	1.379169
C15	C16	1.395900
C16	C20	1.387340
C16	C21	1.500090
C17	C23	1.382265
C18	C19	1.513389
C19	H38	1.093720
C19	C22	1.503342
C19	H39	1.091918
C20	C24	1.385919
C20	H40	1.080461
C22	C26	1.393709
C22	C25	1.389487
C23	C24	1.376305
C24	H41	1.081894
C25	H42	1.083499
C25	C27	1.389801
C26	C28	1.386082
C26	H43	1.084354
C27	C29	1.386810
C27	H44	1.082607
C28	H45	1.082575
C28	C29	1.389766
C29	H46	1.082544

Solvation input


CPCM Dielectric	-0.03377519Eh
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	-1531.67121170	Eh
Nuclear Repulsion	2899.03765384	Eh
Electronic Energy	-4430.70886555	Eh
One Electron Energy	-7868.58394160	Eh
Two Electron Energy	3437.87507606	Eh
Potential Energy	-3057.46172762	Eh
Kinetic Energy	1525.79051592	Eh
Virial Ratio	2.00385420
Dispersion correction	-0.022498737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.85550	29.79899	-1.05652
y	-4.71319	4.17529	-0.53790
z	7.56977	-7.14905	0.42073
μ [Debye]			3.19760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6712117	Eh
Final Single Point Energy	-1531.69371044
CPCM Dielectric	-0.03377519	Eh
Nuclear Repulsion	2899.03765384	Eh
Dispersion correction	-0.022498737	Eh

Report data

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