cyflufenamid_CONF253_gas

Title:	cyflufenamid_CONF253_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402407
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_CONF253_gas
F	1.951802	1.447354	1.715257
F	2.615609	-2.122433	-2.939496
F	1.566170	-2.989244	-1.281243
F	0.735400	-1.291321	-2.308602
F	4.616249	1.645567	1.562621
O	-1.280294	-1.296269	1.102819
O	0.995839	2.020461	-1.390884
N	0.069194	-1.294011	0.897774
N	-0.422442	0.719948	-0.175661
C	-3.157862	-2.405659	1.973059
C	-4.058636	-2.662288	0.805956
C	-3.967982	-3.665303	1.911076
C	-1.676405	-2.477567	1.780767
C	0.442861	-0.269031	0.243664
C	1.903512	-0.152110	0.010892
C	2.604032	-0.901327	-0.932674
C	2.608502	0.705330	0.829494
C	-0.111897	1.788438	-0.975168
C	-1.296350	2.672022	-1.351775
C	3.984295	-0.793311	-1.015819
C	1.874958	-1.829589	-1.863453
C	-2.550186	2.502458	-0.543406
C	3.983387	0.812117	0.744450
C	4.679842	0.057642	-0.173306
C	-3.564595	1.651307	-0.972857
C	-2.708011	3.169824	0.668834
C	-4.711050	1.471524	-0.212607
C	-3.853098	2.994904	1.428911
C	-4.858430	2.145061	0.989654
H	-3.489387	-1.655029	2.682878
H	-3.599635	-2.903032	-0.144988
H	-4.959375	-2.069052	0.721066
H	-3.455782	-4.599399	1.716812
H	-4.805505	-3.760814	2.589245
H	-1.402571	-3.357740	1.188144
H	-1.156802	-2.549760	2.741496
H	-1.382286	0.608196	0.120186
H	-1.497749	2.476049	-2.408734
H	-0.937184	3.701176	-1.305841
H	4.536085	-1.368835	-1.744034
H	5.755845	0.141588	-0.232304
H	-3.457826	1.125418	-1.914383
H	-1.926483	3.833044	1.020229
H	-5.490552	0.809016	-0.565241
H	-3.962918	3.524191	2.366166
H	-5.753882	2.012620	1.582136

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	1.329071
F2	C21	1.338727
F3	C21	1.333836
F4	C21	1.336594
F5	C23	1.328366
O6	N8	1.364979
O6	C13	1.418444
O7	C18	1.205709
N8	C14	1.272034
N9	C18	1.370153
N9	C14	1.379370
N9	H37	1.010601
C10	H30	1.084987
C10	C13	1.495614
C10	C12	1.498946
C10	C11	1.496456
C11	H31	1.083021
C11	H32	1.081881
C11	C12	1.495175
C12	H33	1.082877
C12	H34	1.081887
C13	H35	1.095852
C13	H36	1.094623
C14	C15	1.483696
C15	C17	1.379247
C15	C16	1.393690
C16	C20	1.386977
C16	C21	1.503186
C17	C23	1.381646
C18	C19	1.524953
C19	H39	1.090994
C19	C22	1.501438
C19	H38	1.093677
C20	H40	1.079813
C20	C24	1.384823
C22	C26	1.392771
C22	C25	1.392089
C23	C24	1.377156
C24	H41	1.080884
C25	H42	1.083711
C25	C27	1.387322
C26	H43	1.083571
C26	C28	1.385474
C27	H44	1.082077
C27	C29	1.385931
C28	H45	1.081967
C28	C29	1.387758
C29	H46	1.081855

Total SCF energy

	Value	Units
Total Energy	-1531.64811925	Eh
Nuclear Repulsion	2919.17402762	Eh
Electronic Energy	-4450.82214687	Eh
One Electron Energy	-7907.58157752	Eh
Two Electron Energy	3456.75943064	Eh
Potential Energy	-3057.48476664	Eh
Kinetic Energy	1525.83664739	Eh
Virial Ratio	2.00380871
Dispersion correction	-0.023509340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.29356	44.02861	-1.26495
y	-0.55500	0.55760	0.00260
z	11.11435	-10.74700	0.36735
μ [Debye]			3.34809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64811925	Eh
Final Single Point Energy	-1531.67162859
Nuclear Repulsion	2919.17402762	Eh
Dispersion correction	-0.023509340	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License