cyflufenamid_CONF3_octanol

Title:	cyflufenamid_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402297
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF3_octanol
F	2.538436	1.108974	-2.202461
F	0.890673	-2.693131	1.239889
F	1.679255	-1.649550	2.943235
F	0.115402	-0.758671	1.772542
F	5.129456	0.895705	-1.548235
O	-1.251714	-0.870541	-1.836273
O	1.188255	2.291908	0.724288
N	0.034628	-1.062690	-1.409331
N	-0.246826	1.098664	-0.574266
C	-2.196627	-2.882599	-0.854161
C	-3.329087	-2.427205	0.013272
C	-3.462797	-3.680761	-0.793622
C	-1.883120	-2.117707	-2.103518
C	0.490119	-0.042254	-0.798888
C	1.896623	-0.146472	-0.333818
C	2.273381	-0.833787	0.820573
C	2.881254	0.431585	-1.108169
C	0.089429	2.152182	0.233078
C	-1.023711	3.161313	0.436247
C	3.614674	-0.936884	1.161340
C	1.239523	-1.482194	1.693662
C	-2.409083	2.576349	0.454041
C	4.216328	0.326471	-0.766158
C	4.591233	-0.358904	0.367036
C	-3.322638	2.860042	-0.555882
C	-2.786565	1.706668	1.477576
C	-4.590779	2.291280	-0.544432
C	-4.049777	1.136961	1.489884
C	-4.956559	1.428211	0.476947
H	-1.339751	-3.307726	-0.343585
H	-3.892695	-1.556849	-0.302142
H	-3.214660	-2.516152	1.086114
H	-4.117758	-3.663027	-1.656716
H	-3.436072	-4.632046	-0.278034
H	-2.799971	-1.851533	-2.633184
H	-1.260059	-2.706206	-2.784091
H	-1.197601	1.067761	-0.920405
H	-0.935022	3.902492	-0.364142
H	-0.808369	3.684861	1.368771
H	3.924725	-1.468103	2.049766
H	5.637443	-0.438239	0.629813
H	-3.041291	3.530400	-1.359369
H	-2.085526	1.474996	2.271421
H	-5.290781	2.522906	-1.336982
H	-4.328725	0.463236	2.289968
H	-5.942730	0.982031	0.485813

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	1.331861
F2	C21	1.339393
F3	C21	1.335217
F4	C21	1.339162
F5	C23	1.330216
O6	C13	1.423206
O6	N8	1.368896
O7	C18	1.211705
N8	C14	1.273343
N9	H37	1.012295
N9	C14	1.376676
N9	C18	1.369223
C10	C12	1.497970
C10	C13	1.498079
C10	C11	1.497428
C10	H30	1.084277
C11	C12	1.496783
C11	H32	1.082587
C11	H31	1.083817
C12	H34	1.082353
C12	H33	1.083614
C13	H36	1.094402
C13	H35	1.091792
C14	C15	1.485061
C15	C16	1.395338
C15	C17	1.379590
C16	C20	1.387738
C16	C21	1.500526
C17	C23	1.382188
C18	C19	1.516148
C19	H38	1.094456
C19	H39	1.090906
C19	C22	1.503913
C20	H40	1.080567
C20	C24	1.385152
C22	C25	1.391046
C22	C26	1.395156
C23	C24	1.376380
C24	H41	1.081620
C25	H42	1.083572
C25	C27	1.389893
C26	C28	1.385793
C26	H43	1.084121
C27	C29	1.386325
C27	H44	1.082492
C28	C29	1.390367
C28	H45	1.082521
C29	H46	1.082446

Solvation input


CPCM Dielectric	-0.02874783Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.67088891	Eh
Nuclear Repulsion	2982.25313132	Eh
Electronic Energy	-4513.92402023	Eh
One Electron Energy	-8034.64330566	Eh
Two Electron Energy	3520.71928543	Eh
Potential Energy	-3057.45835887	Eh
Kinetic Energy	1525.78746996	Eh
Virial Ratio	2.00385599
Dispersion correction	-0.025714251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.76625	40.44029	-1.32596
y	-1.28266	1.15916	-0.12350
z	-3.85793	3.87336	0.01544
μ [Debye]			3.38514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67088891	Eh
Final Single Point Energy	-1531.69660316
CPCM Dielectric	-0.02874783	Eh
Nuclear Repulsion	2982.25313132	Eh
Dispersion correction	-0.025714251	Eh

Report data

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