cyflufenamid_CONF167_gas

Title:	cyflufenamid_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402428
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_CONF167_gas
F	2.143572	0.646748	2.351445
F	2.006363	-0.997399	-3.327102
F	1.032044	-2.325974	-1.954671
F	0.288231	-0.322418	-2.226623
F	4.788678	0.811381	1.913479
O	-1.463975	-1.438688	0.978218
O	1.073192	2.455634	-0.030206
N	-0.123669	-1.442349	0.715711
N	-0.447068	0.868358	0.570316
C	-1.452127	-3.493988	2.287166
C	-2.102357	-3.237708	3.608982
C	-2.334556	-4.536496	2.902589
C	-1.938971	-2.771635	1.068063
C	0.328736	-0.271888	0.512470
C	1.775904	-0.184725	0.196856
C	2.303636	-0.565874	-1.036606
C	2.635502	0.268564	1.176581
C	-0.054008	2.148897	0.264038
C	-1.181401	3.164492	0.359551
C	3.671145	-0.488045	-1.256333
C	1.402636	-1.056907	-2.135042
C	-2.429149	2.738691	-0.365580
C	3.995957	0.354784	0.950350
C	4.520340	-0.027970	-0.264404
C	-2.393318	2.544236	-1.745199
C	-3.620988	2.512640	0.311999
C	-3.524607	2.135048	-2.429078
C	-4.757592	2.100899	-0.372195
C	-4.711169	1.910684	-1.743050
H	-0.386479	-3.692360	2.299018
H	-2.917144	-2.525089	3.647310
H	-1.479134	-3.236057	4.493012
H	-3.308685	-4.710616	2.461226
H	-1.870258	-5.430974	3.295423
H	-3.027024	-2.675174	1.090240
H	-1.669044	-3.318911	0.159776
H	-1.430465	0.705173	0.736060
H	-0.796402	4.102463	-0.040874
H	-1.397825	3.337593	1.417943
H	4.093349	-0.775397	-2.207664
H	5.585873	0.043121	-0.433078
H	-1.469703	2.714166	-2.286320
H	-3.666828	2.665727	1.384019
H	-3.480410	1.987709	-3.499963
H	-5.678751	1.931191	0.169354
H	-5.594923	1.589316	-2.277812

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	1.328655
F2	C21	1.337548
F3	C21	1.334317
F4	C21	1.337819
F5	C23	1.328347
O6	C13	1.417900
O6	N8	1.365776
O7	C18	1.204677
N8	C14	1.271203
N9	C18	1.374075
N9	C14	1.380355
N9	H37	1.010530
C10	C13	1.498340
C10	C11	1.495218
C10	C12	1.498082
C10	H30	1.084019
C11	H32	1.081628
C11	H31	1.083131
C11	C12	1.496582
C12	H33	1.083534
C12	H34	1.081657
C13	H36	1.094238
C13	H35	1.092546
C14	C15	1.483747
C15	C16	1.394706
C15	C17	1.379942
C16	C20	1.387234
C16	C21	1.503155
C17	C23	1.381829
C18	C19	1.520385
C19	H39	1.094074
C19	H38	1.090117
C19	C22	1.504658
C20	C24	1.384458
C20	H40	1.079749
C22	C26	1.389494
C22	C25	1.393716
C23	C24	1.377355
C24	H41	1.081141
C25	H42	1.083860
C25	C27	1.383814
C26	H43	1.083865
C26	C28	1.389072
C27	C29	1.388850
C27	H44	1.081877
C28	C29	1.384767
C28	H45	1.081947
C29	H46	1.081790

Total SCF energy

	Value	Units
Total Energy	-1531.64703907	Eh
Nuclear Repulsion	2921.50438563	Eh
Electronic Energy	-4453.15142471	Eh
One Electron Energy	-7912.35725807	Eh
Two Electron Energy	3459.20583336	Eh
Potential Energy	-3057.48846744	Eh
Kinetic Energy	1525.84142837	Eh
Virial Ratio	2.00380486
Dispersion correction	-0.022925290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.16696	36.11611	-1.05085
y	-4.75142	4.64452	-0.10690
z	12.52692	-12.46897	0.05794
μ [Debye]			2.68888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64703907	Eh
Final Single Point Energy	-1531.66996436
Nuclear Repulsion	2921.50438563	Eh
Dispersion correction	-0.022925290	Eh

Report data

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