cyflufenamid_CONF445_octanol

Title:	cyflufenamid_CONF445_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402256
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_CONF445_octanol
F	1.762224	1.160117	2.014411
F	1.803127	-1.863862	-3.065978
F	1.514996	-3.026520	-1.288610
F	0.055539	-1.550287	-1.859772
F	4.142701	2.046268	1.158613
O	-0.811197	-2.382076	1.789423
O	-0.175896	1.664887	-0.630403
N	0.382921	-1.939270	1.302105
N	-0.857257	-0.041995	0.707468
C	-2.008316	-4.175025	2.743830
C	-2.864620	-4.760456	1.662756
C	-2.249630	-5.652894	2.693422
C	-0.649356	-3.663546	2.393840
C	0.298277	-0.790720	0.760566
C	1.566563	-0.279233	0.181339
C	2.106006	-0.762345	-1.011231
C	2.271526	0.674445	0.884753
C	-1.052602	1.113775	-0.004498
C	-2.479539	1.614998	0.060417
C	3.329897	-0.289899	-1.463753
C	1.370278	-1.801127	-1.805367
C	-2.650323	2.967475	-0.562225
C	3.493273	1.137766	0.435750
C	4.028968	0.661582	-0.739364
C	-2.752007	4.105885	0.230645
C	-2.696380	3.108900	-1.947070
C	-2.898409	5.361210	-0.345680
C	-2.840193	4.360951	-2.526137
C	-2.940774	5.492364	-1.726157
H	-2.521241	-3.633466	3.531798
H	-2.460097	-4.790474	0.657899
H	-3.931432	-4.582785	1.707774
H	-1.429777	-6.293618	2.391542
H	-2.892091	-6.082900	3.450826
H	-0.152305	-4.341330	1.692158
H	-0.016879	-3.575872	3.283186
H	-1.662893	-0.435149	1.177161
H	-2.808487	1.623625	1.102996
H	-3.108723	0.875009	-0.445716
H	3.760564	-0.651460	-2.386334
H	4.983951	1.032744	-1.086440
H	-2.719807	4.011901	1.309880
H	-2.624119	2.231755	-2.579566
H	-2.980114	6.236857	0.285739
H	-2.874674	4.454528	-3.604164
H	-3.055648	6.469780	-2.177221

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	1.330937
F2	C21	1.334329
F3	C21	1.337748
F4	C21	1.339559
F5	C23	1.330287
O6	C13	1.426071
O6	N8	1.363625
O7	C18	1.209998
N8	C14	1.272634
N9	C18	1.371444
N9	C14	1.377921
N9	H37	1.012043
C10	C12	1.498289
C10	H30	1.085022
C10	C11	1.498235
C10	C13	1.493612
C11	H32	1.082442
C11	H31	1.083641
C11	C12	1.495637
C12	H33	1.083429
C12	H34	1.082276
C13	H35	1.094901
C13	H36	1.094829
C14	C15	1.485151
C15	C17	1.378864
C15	C16	1.395213
C16	C21	1.500339
C16	C20	1.387765
C17	C23	1.381642
C18	C19	1.513799
C19	H38	1.093276
C19	H39	1.095275
C19	C22	1.498681
C20	H40	1.080443
C20	C24	1.385192
C22	C25	1.391028
C22	C26	1.392809
C23	C24	1.376450
C24	H41	1.081765
C25	H42	1.083798
C25	C27	1.389037
C26	C28	1.386951
C26	H43	1.083816
C27	C29	1.387340
C27	H44	1.082646
C28	C29	1.389309
C28	H45	1.082630
C29	H46	1.082588

Solvation input


CPCM Dielectric	-0.03393847Eh
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	-1531.67249560	Eh
Nuclear Repulsion	2850.04978091	Eh
Electronic Energy	-4381.72227651	Eh
One Electron Energy	-7770.60479350	Eh
Two Electron Energy	3388.88251699	Eh
Potential Energy	-3057.47198150	Eh
Kinetic Energy	1525.79948590	Eh
Virial Ratio	2.00384914
Dispersion correction	-0.021291910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.78995	32.72343	-1.06652
y	-3.82229	3.22962	-0.59266
z	10.74626	-10.18254	0.56371
μ [Debye]			3.41632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6724956	Eh
Final Single Point Energy	-1531.69378751
CPCM Dielectric	-0.03393847	Eh
Nuclear Repulsion	2850.04978091	Eh
Dispersion correction	-0.021291910	Eh

Report data

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