cyflufenamid_CONF28_octanol

Title:	cyflufenamid_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402301
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_CONF28_octanol
F	2.498220	-0.107305	-2.335886
F	1.458127	0.017813	3.478831
F	-0.008713	0.457957	1.976786
F	0.505394	-1.584269	2.409450
F	5.063057	-0.093294	-1.573065
O	-1.366886	-1.479943	-1.275099
O	1.217518	2.413526	-0.423473
N	-0.103338	-1.494870	-0.754259
N	-0.314878	0.824154	-0.963303
C	-2.359052	-3.261866	0.065914
C	-2.538094	-4.736500	0.263827
C	-1.407358	-4.024264	0.934729
C	-1.934959	-2.783834	-1.289361
C	0.375399	-0.321664	-0.631057
C	1.767747	-0.252438	-0.116219
C	2.095739	-0.298769	1.239044
C	2.790575	-0.182923	-1.038734
C	0.101147	2.115688	-0.789127
C	-0.940511	3.158818	-1.137832
C	3.425641	-0.298569	1.633725
C	1.014159	-0.352942	2.276258
C	-2.353954	2.771569	-0.803095
C	4.114454	-0.172247	-0.642783
C	4.440748	-0.237589	0.692571
C	-2.738988	2.626954	0.529435
C	-3.289006	2.526704	-1.803338
C	-4.032239	2.248272	0.852133
C	-4.586644	2.147740	-1.481849
C	-4.960601	2.007084	-0.153990
H	-3.073896	-2.618936	0.570168
H	-2.305727	-5.390806	-0.568606
H	-3.371503	-5.071299	0.868081
H	-0.405412	-4.195138	0.561498
H	-1.465094	-3.870996	2.004856
H	-2.799856	-2.688083	-1.949097
H	-1.239198	-3.490841	-1.754359
H	-1.265050	0.678686	-1.280474
H	-0.845199	3.362775	-2.208769
H	-0.655350	4.075493	-0.619518
H	3.694710	-0.341363	2.679336
H	5.478473	-0.234671	0.997724
H	-2.020454	2.814126	1.319690
H	-3.001344	2.632924	-2.842834
H	-4.317838	2.140125	1.890709
H	-5.303838	1.963638	-2.271578
H	-5.971247	1.712907	0.098523

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	1.331838
F2	C21	1.334447
F3	C21	1.339219
F4	C21	1.338935
F5	C23	1.330979
O6	C13	1.422337
O6	N8	1.366767
O7	C18	1.211897
N8	C14	1.273099
N9	C18	1.368018
N9	C14	1.378321
N9	H37	1.012218
C10	C11	1.498590
C10	C12	1.497268
C10	H30	1.085649
C10	C13	1.498379
C11	C12	1.495311
C11	H32	1.082490
C11	H31	1.084000
C12	H34	1.082588
C12	H33	1.082772
C13	H36	1.095521
C13	H35	1.092001
C14	C15	1.486097
C15	C17	1.379146
C15	C16	1.395157
C16	C20	1.387232
C16	C21	1.499521
C17	C23	1.381864
C18	C19	1.514849
C19	H38	1.094344
C19	H39	1.090990
C19	C22	1.503274
C20	H40	1.080524
C20	C24	1.385616
C22	C26	1.390959
C22	C25	1.394561
C23	C24	1.376193
C24	H41	1.081665
C25	C27	1.385652
C25	H42	1.084356
C26	H43	1.083782
C26	C28	1.389544
C27	C29	1.390076
C27	H44	1.082545
C28	C29	1.386664
C28	H45	1.082558
C29	H46	1.082455

Solvation input


CPCM Dielectric	-0.02880826Eh
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	-1531.67098248	Eh
Nuclear Repulsion	2956.41585093	Eh
Electronic Energy	-4488.08683341	Eh
One Electron Energy	-7983.20284182	Eh
Two Electron Energy	3495.11600841	Eh
Potential Energy	-3057.46353924	Eh
Kinetic Energy	1525.79255676	Eh
Virial Ratio	2.00385270
Dispersion correction	-0.024138742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.21112	34.90604	-1.30507
y	-6.88897	6.71901	-0.16996
z	-6.17621	6.06152	-0.11469
μ [Debye]			3.35792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67098248	Eh
Final Single Point Energy	-1531.69512122
CPCM Dielectric	-0.02880826	Eh
Nuclear Repulsion	2956.41585093	Eh
Dispersion correction	-0.024138742	Eh

Report data

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