cyflufenamid_CONF97_gas

Title:	cyflufenamid_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402360
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_CONF97_gas
F	2.564585	0.413245	2.497567
F	0.552446	0.379481	-2.459182
F	1.424382	-1.503843	-2.996756
F	-0.068147	-1.420815	-1.457752
F	5.100429	0.029992	1.754521
O	-1.321424	-0.676612	2.065474
O	1.246830	2.498974	-0.098578
N	-0.035714	-0.907773	1.668641
N	-0.396392	1.009501	0.373776
C	-2.297636	-2.844584	1.574521
C	-1.290986	-3.786203	0.992804
C	-2.336424	-4.300989	1.929294
C	-1.881608	-1.854377	2.620044
C	0.384892	-0.018202	0.865193
C	1.773536	-0.185493	0.371312
C	2.076493	-0.577233	-0.936941
C	2.813702	0.018039	1.257269
C	0.081681	2.191032	-0.127699
C	-0.970311	3.111169	-0.734225
C	3.397280	-0.751298	-1.319786
C	0.993467	-0.785099	-1.957417
C	-2.372735	2.580109	-0.805616
C	4.130184	-0.167749	0.869178
C	4.428855	-0.549617	-0.417768
C	-3.306851	2.896796	0.176156
C	-2.755466	1.729998	-1.841574
C	-4.593308	2.379439	0.125575
C	-4.040229	1.214038	-1.896054
C	-4.963186	1.537109	-0.911333
H	-3.074680	-2.492511	0.903664
H	-0.272115	-3.715580	1.349074
H	-1.374721	-4.030698	-0.057501
H	-2.028877	-4.592184	2.926361
H	-3.142890	-4.901710	1.530606
H	-1.172663	-2.305762	3.322049
H	-2.745889	-1.508910	3.190479
H	-1.395779	0.882990	0.454134
H	-0.603816	3.363702	-1.732056
H	-0.937629	4.043594	-0.164954
H	3.642691	-1.056357	-2.325962
H	5.460247	-0.690026	-0.709410
H	-3.025494	3.556161	0.988704
H	-2.038332	1.466690	-2.609167
H	-5.307324	2.638215	0.896074
H	-4.321716	0.558112	-2.709316
H	-5.966898	1.135619	-0.954077

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	1.325363
F2	C21	1.342577
F3	C21	1.335105
F4	C21	1.334475
F5	C23	1.328273
O6	C13	1.417210
O6	N8	1.365270
O7	C18	1.205508
N8	C14	1.270344
N9	C14	1.381329
N9	C18	1.369688
N9	H37	1.010563
C10	C12	1.499495
C10	C11	1.496123
C10	H30	1.085266
C10	C13	1.498902
C11	C12	1.494978
C11	H32	1.081633
C11	H31	1.081672
C12	H33	1.083292
C12	H34	1.081760
C13	H35	1.095063
C13	H36	1.091662
C14	C15	1.483320
C15	C16	1.398846
C15	C17	1.381409
C16	C20	1.386127
C16	C21	1.502506
C17	C23	1.385011
C18	C19	1.523553
C19	H39	1.092957
C19	H38	1.092592
C19	C22	1.501304
C20	H40	1.079666
C20	C24	1.385084
C22	C25	1.391668
C22	C26	1.393693
C23	C24	1.375230
C24	H41	1.080990
C25	H42	1.083586
C25	C27	1.387512
C26	C28	1.385568
C26	H43	1.082964
C27	H44	1.081875
C27	C29	1.386185
C28	H45	1.082067
C28	C29	1.387768
C29	H46	1.081878

Total SCF energy

	Value	Units
Total Energy	-1531.64609415	Eh
Nuclear Repulsion	2977.74284047	Eh
Electronic Energy	-4509.38893462	Eh
One Electron Energy	-8024.63719083	Eh
Two Electron Energy	3515.24825622	Eh
Potential Energy	-3057.48585080	Eh
Kinetic Energy	1525.83975665	Eh
Virial Ratio	2.00380534
Dispersion correction	-0.024961103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.90459	34.69562	-1.20897
y	-5.33850	4.98083	-0.35767
z	6.21331	-6.66710	-0.45379
μ [Debye]			3.40587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64609415	Eh
Final Single Point Energy	-1531.67105525
Nuclear Repulsion	2977.74284047	Eh
Dispersion correction	-0.024961103	Eh

Report data

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