cyflufenamid_CONF58_gas

Title:	cyflufenamid_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402370
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF58_gas
F	2.393873	0.805697	2.301794
F	0.037891	-0.570362	-1.951861
F	1.597036	-1.528081	-3.077946
F	0.673620	-2.557063	-1.433433
F	4.991973	0.616174	1.667218
O	-1.431021	-0.749921	1.788728
O	1.259264	2.288168	-0.662539
N	-0.160199	-1.035219	1.368370
N	-0.333620	1.105590	0.453951
C	-2.659249	-2.706528	1.037399
C	-1.801714	-3.704991	0.327764
C	-2.907726	-4.174471	1.216717
C	-2.107275	-1.927033	2.191699
C	0.349615	-0.061420	0.729372
C	1.761090	-0.218740	0.296226
C	2.143010	-0.804912	-0.909602
C	2.741166	0.242399	1.150451
C	0.120482	2.166037	-0.286791
C	-0.934182	3.229218	-0.574725
C	3.487020	-0.907530	-1.233748
C	1.110448	-1.362875	-1.844708
C	-2.359714	2.758529	-0.536172
C	4.081343	0.145222	0.821668
C	4.459897	-0.428745	-0.371034
C	-2.857586	1.953308	-1.559268
C	-3.194864	3.075540	0.529950
C	-4.157243	1.477540	-1.515358
C	-4.497841	2.598771	0.577370
C	-4.981298	1.797885	-0.444525
H	-3.379065	-2.165230	0.431670
H	-0.783052	-3.826285	0.670592
H	-1.922186	-3.807492	-0.742014
H	-2.642038	-4.625387	2.165379
H	-3.793589	-4.600947	0.765747
H	-1.438477	-2.549081	2.795890
H	-2.914182	-1.575813	2.838126
H	-1.310606	1.091225	0.712130
H	-0.686098	3.646546	-1.551794
H	-0.777678	4.037752	0.145217
H	3.795425	-1.356758	-2.166073
H	5.509024	-0.499186	-0.622850
H	-2.217843	1.692856	-2.394410
H	-2.822934	3.701427	1.332583
H	-4.528612	0.853941	-2.317838
H	-5.133881	2.855041	1.414272
H	-5.996344	1.424990	-0.409505

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	1.327971
F2	C21	1.337885
F3	C21	1.336015
F4	C21	1.336432
F5	C23	1.328908
O6	C13	1.416085
O6	N8	1.368607
O7	C18	1.205374
N8	C14	1.271422
N9	C14	1.380065
N9	C18	1.370932
N9	H37	1.010626
C10	C12	1.499584
C10	C11	1.495285
C10	H30	1.085378
C10	C13	1.498231
C11	C12	1.494628
C11	H32	1.081409
C11	H31	1.081626
C12	H33	1.083455
C12	H34	1.081670
C13	H35	1.095117
C13	H36	1.091935
C14	C15	1.484799
C15	C17	1.379456
C15	C16	1.394088
C16	C20	1.386349
C16	C21	1.500643
C17	C23	1.383335
C18	C19	1.524984
C19	H39	1.093863
C19	H38	1.091042
C19	C22	1.501724
C20	C24	1.385641
C20	H40	1.079884
C22	C25	1.393909
C22	C26	1.390895
C23	C24	1.376691
C24	H41	1.081222
C25	H42	1.083775
C25	C27	1.384699
C26	H43	1.083645
C26	C28	1.388275
C27	H44	1.082019
C27	C29	1.388658
C28	H45	1.081955
C28	C29	1.385431
C29	H46	1.081941

Total SCF energy

	Value	Units
Total Energy	-1531.64684552	Eh
Nuclear Repulsion	2972.49861657	Eh
Electronic Energy	-4504.14546209	Eh
One Electron Energy	-8014.27920443	Eh
Two Electron Energy	3510.13374234	Eh
Potential Energy	-3057.49130721	Eh
Kinetic Energy	1525.84446169	Eh
Virial Ratio	2.00380274
Dispersion correction	-0.024868639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.01760	36.85123	-1.16637
y	-2.22645	2.24391	0.01746
z	5.36728	-5.48791	-0.12063
μ [Debye]			2.98082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64684552	Eh
Final Single Point Energy	-1531.67171416
Nuclear Repulsion	2972.49861657	Eh
Dispersion correction	-0.024868639	Eh

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