cyflufenamid_CONF284_gas

Title:	cyflufenamid_CONF284_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402395
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_CONF284_gas
F	2.531413	0.871281	2.315328
F	2.084237	-1.089089	-3.245657
F	1.207697	-2.321550	-1.724428
F	0.432350	-0.349056	-2.084037
F	5.145292	1.074170	1.710802
O	-0.995319	-1.437036	1.439450
O	1.131168	2.457695	-0.217179
N	0.312767	-1.402307	1.043017
N	-0.211972	0.836328	0.648369
C	-2.836665	-2.744626	2.080578
C	-3.989166	-2.258653	1.257753
C	-3.869809	-3.712044	1.588884
C	-1.467791	-2.772086	1.478863
C	0.653539	-0.236083	0.666774
C	2.064353	-0.083596	0.235114
C	2.522088	-0.499676	-1.013733
C	2.964959	0.450537	1.132558
C	0.043371	2.086740	0.143915
C	-1.177930	2.995709	0.118324
C	3.867212	-0.383624	-1.330039
C	1.560097	-1.069110	-2.016779
C	-2.469466	2.293256	-0.196554
C	4.306215	0.562515	0.816325
C	4.762934	0.143418	-0.413906
C	-2.672112	1.748217	-1.463216
C	-3.461584	2.137015	0.764864
C	-3.838981	1.064775	-1.759209
C	-4.632502	1.450686	0.471034
C	-4.823525	0.913406	-0.791326
H	-2.863470	-2.507587	3.138851
H	-3.789515	-1.940415	0.242165
H	-4.755922	-1.677524	1.752212
H	-3.594577	-4.396447	0.795942
H	-4.552635	-4.136092	2.312737
H	-1.498979	-3.189468	0.465307
H	-0.785651	-3.390404	2.070257
H	-1.167094	0.606726	0.887580
H	-0.968630	3.780287	-0.609216
H	-1.240451	3.488374	1.093348
H	4.235277	-0.697825	-2.295349
H	5.813028	0.236473	-0.654050
H	-1.905988	1.856976	-2.222022
H	-3.319523	2.555473	1.754373
H	-3.981643	0.648150	-2.747489
H	-5.395361	1.339285	1.230283
H	-5.734634	0.377544	-1.022350

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	1.328131
F2	C21	1.336137
F3	C21	1.333514
F4	C21	1.339707
F5	C23	1.328883
O6	N8	1.367280
O6	C13	1.416736
O7	C18	1.204699
N8	C14	1.271913
N9	H37	1.011038
N9	C18	1.372299
N9	C14	1.378228
C10	C13	1.495537
C10	C12	1.498348
C10	H30	1.084826
C10	C11	1.497154
C11	H31	1.082846
C11	C12	1.495406
C11	H32	1.081719
C12	H34	1.081680
C12	H33	1.083013
C13	H35	1.096575
C13	H36	1.094248
C14	C15	1.483233
C15	C17	1.379056
C15	C16	1.393651
C16	C20	1.386678
C16	C21	1.501926
C17	C23	1.382574
C18	C19	1.522648
C19	H39	1.094212
C19	C22	1.503547
C19	H38	1.090268
C20	H40	1.079823
C20	C24	1.385421
C22	C25	1.393759
C22	C26	1.390336
C23	C24	1.377571
C24	H41	1.081215
C25	H42	1.083772
C25	C27	1.384301
C26	H43	1.083705
C26	C28	1.388680
C27	H44	1.081955
C27	C29	1.388898
C28	H45	1.082046
C28	C29	1.385176
C29	H46	1.081961

Total SCF energy

	Value	Units
Total Energy	-1531.64703998	Eh
Nuclear Repulsion	2954.51043135	Eh
Electronic Energy	-4486.15747133	Eh
One Electron Energy	-7978.19612240	Eh
Two Electron Energy	3492.03865107	Eh
Potential Energy	-3057.49968741	Eh
Kinetic Energy	1525.85264743	Eh
Virial Ratio	2.00379748
Dispersion correction	-0.024967642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.81665	43.58166	-1.23499
y	-4.69471	4.51903	-0.17568
z	8.27843	-8.29183	-0.01341
μ [Debye]			3.17088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64703998	Eh
Final Single Point Energy	-1531.67200762
Nuclear Repulsion	2954.51043135	Eh
Dispersion correction	-0.024967642	Eh

Report data

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