cyflufenamid_CONF130_octanol

Title:	cyflufenamid_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402349
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_CONF130_octanol
F	1.201432	1.295983	1.614672
F	1.797202	-3.122302	-1.409549
F	1.212000	-1.428770	-2.603100
F	3.218751	-2.183916	-2.710774
F	3.799550	1.671635	2.095167
O	-1.594561	-1.730684	-0.154680
O	0.975376	1.899391	-1.622522
N	-0.258966	-1.626123	0.109702
N	-0.585638	0.539676	-0.690199
C	-2.398867	-2.559393	1.978551
C	-3.542716	-1.674232	2.366962
C	-3.610648	-3.144847	2.636747
C	-2.162869	-2.842613	0.527051
C	0.205597	-0.489602	-0.230282
C	1.663174	-0.296431	-0.044406
C	2.624547	-1.000463	-0.772904
C	2.094438	0.596629	0.916556
C	-0.175894	1.688434	-1.306970
C	-1.299165	2.665332	-1.597894
C	3.973902	-0.814172	-0.509233
C	2.210352	-1.937201	-1.870183
C	-2.375204	2.685754	-0.547446
C	3.439915	0.790263	1.165883
C	4.387227	0.081053	0.463992
C	-3.610548	2.085048	-0.771013
C	-2.120983	3.258425	0.698223
C	-4.572036	2.047812	0.231785
C	-3.080737	3.227108	1.697653
C	-4.308410	2.616844	1.468627
H	-1.503613	-2.491807	2.588035
H	-4.165128	-1.271868	1.575894
H	-3.404350	-1.003861	3.205553
H	-4.279361	-3.743298	2.029185
H	-3.516879	-3.487111	3.659202
H	-3.108420	-3.028543	0.013106
H	-1.527172	-3.721904	0.387312
H	-1.579204	0.421348	-0.535083
H	-1.720100	2.391402	-2.570245
H	-0.845142	3.649534	-1.718165
H	4.728748	-1.353537	-1.062681
H	5.438976	0.232960	0.666451
H	-3.822276	1.638314	-1.735618
H	-1.162743	3.728853	0.887388
H	-5.527197	1.574377	0.043365
H	-2.869518	3.674517	2.660542
H	-5.054758	2.586293	2.252164

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	1.331887
F2	C21	1.336915
F3	C21	1.338797
F4	C21	1.335788
F5	C23	1.330309
O6	C13	1.422715
O6	N8	1.365520
O7	C18	1.212229
N8	C14	1.274005
N9	C18	1.366727
N9	C14	1.377312
N9	H37	1.012539
C10	H30	1.085135
C10	C11	1.497586
C10	C12	1.498129
C10	C13	1.497585
C11	H32	1.082487
C11	C12	1.496699
C11	H31	1.084012
C12	H33	1.083721
C12	H34	1.082290
C13	H36	1.093979
C13	H35	1.092143
C14	C15	1.482024
C15	C16	1.396642
C15	C17	1.380939
C16	C20	1.387439
C16	C21	1.501019
C17	C23	1.382015
C18	C19	1.516807
C19	H39	1.090530
C19	C22	1.503901
C19	H38	1.094390
C20	C24	1.385436
C20	H40	1.080283
C22	C25	1.391727
C22	C26	1.394371
C23	C24	1.375874
C24	H41	1.081777
C25	C27	1.389766
C25	H42	1.083911
C26	C28	1.385990
C26	H43	1.084117
C27	C29	1.386750
C27	H44	1.082578
C28	H45	1.082563
C28	C29	1.389984
C29	H46	1.082543

Solvation input


CPCM Dielectric	-0.02974539Eh
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	-1531.67116112	Eh
Nuclear Repulsion	2942.52195407	Eh
Electronic Energy	-4474.19311519	Eh
One Electron Energy	-7955.28359955	Eh
Two Electron Energy	3481.09048437	Eh
Potential Energy	-3057.47069845	Eh
Kinetic Energy	1525.79953733	Eh
Virial Ratio	2.00384823
Dispersion correction	-0.024102885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.38647	41.06014	-1.32633
y	3.30685	-3.28977	0.01708
z	14.43613	-13.70876	0.72737
μ [Debye]			3.84519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67116112	Eh
Final Single Point Energy	-1531.695264
CPCM Dielectric	-0.02974539	Eh
Nuclear Repulsion	2942.52195407	Eh
Dispersion correction	-0.024102885	Eh

Report data

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