cyflufenamid_CONF210_gas

Title:	cyflufenamid_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402415
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_CONF210_gas
F	2.339081	1.171078	2.095568
F	0.612100	-0.785759	-2.222069
F	2.335699	-1.784616	-3.031818
F	1.246956	-2.677571	-1.415909
F	5.000298	1.179708	1.723766
O	-1.179789	-1.215662	1.303904
O	1.184664	2.323634	-0.764273
N	0.155102	-1.267886	1.018048
N	-0.257972	0.902017	0.270669
C	-3.094913	-2.358127	2.039868
C	-4.143661	-2.150156	0.992352
C	-4.064285	-3.454975	1.719213
C	-1.666706	-2.507220	1.624702
C	0.565855	-0.179597	0.502704
C	2.014209	-0.132616	0.180066
C	2.569357	-0.790116	-0.917242
C	2.854260	0.531222	1.051092
C	0.073775	2.062813	-0.377250
C	-1.081289	3.045337	-0.535191
C	3.942707	-0.776884	-1.110222
C	1.687119	-1.513288	-1.895059
C	-2.462028	2.453278	-0.508860
C	4.223210	0.540298	0.856485
C	4.773542	-0.114663	-0.222311
C	-3.282274	2.586418	0.606831
C	-2.934985	1.730290	-1.602466
C	-4.547631	2.016011	0.630895
C	-4.197096	1.160629	-1.582009
C	-5.007979	1.302879	-0.464049
H	-3.243207	-1.843354	2.983270
H	-3.825892	-2.115275	-0.042471
H	-4.961264	-1.479118	1.219378
H	-3.699055	-4.320749	1.180308
H	-4.827065	-3.688308	2.450205
H	-1.585350	-3.165959	0.752318
H	-1.063003	-2.943240	2.426164
H	-1.227103	0.756007	0.518695
H	-0.904022	3.580024	-1.469388
H	-0.971324	3.788149	0.260546
H	4.383703	-1.278482	-1.958375
H	5.844969	-0.100539	-0.366236
H	-2.931040	3.145977	1.465772
H	-2.307010	1.613333	-2.477885
H	-5.173666	2.133141	1.505638
H	-4.550701	0.605361	-2.440711
H	-5.995248	0.860175	-0.449587

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	1.328817
F2	C21	1.338619
F3	C21	1.336599
F4	C21	1.333748
F5	C23	1.328491
O6	C13	1.417082
O6	N8	1.366153
O7	C18	1.204943
N8	C14	1.272270
N9	C18	1.370147
N9	C14	1.379282
N9	H37	1.010965
C10	H30	1.084892
C10	C13	1.494780
C10	C12	1.498525
C10	C11	1.496801
C11	H31	1.083075
C11	H32	1.081808
C11	C12	1.495721
C12	H34	1.081955
C12	H33	1.083225
C13	H35	1.096180
C13	H36	1.094035
C14	C15	1.484598
C15	C16	1.394482
C15	C17	1.380237
C16	C20	1.386905
C16	C21	1.502481
C17	C23	1.382743
C18	C19	1.524622
C19	H39	1.094102
C19	H38	1.090889
C19	C22	1.502554
C20	C24	1.384633
C20	H40	1.079556
C22	C26	1.393691
C22	C25	1.391149
C23	C24	1.376822
C24	H41	1.081143
C25	H42	1.083629
C25	C27	1.388190
C26	H43	1.083693
C26	C28	1.384867
C27	H44	1.082042
C27	C29	1.385417
C28	H45	1.082002
C28	C29	1.388381
C29	H46	1.082080

Total SCF energy

	Value	Units
Total Energy	-1531.64773346	Eh
Nuclear Repulsion	2937.19650452	Eh
Electronic Energy	-4468.84423798	Eh
One Electron Energy	-7943.60643836	Eh
Two Electron Energy	3474.76220038	Eh
Potential Energy	-3057.48484223	Eh
Kinetic Energy	1525.83710877	Eh
Virial Ratio	2.00380816
Dispersion correction	-0.024393529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.84509	44.57162	-1.27347
y	-1.32821	1.22734	-0.10086
z	8.14506	-8.01568	0.12938
μ [Debye]			3.26365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64773346	Eh
Final Single Point Energy	-1531.67212699
Nuclear Repulsion	2937.19650452	Eh
Dispersion correction	-0.024393529	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License