cyflufenamid_CONF236_octanol

Title:	cyflufenamid_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402314
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_CONF236_octanol
F	1.601704	1.275831	1.875534
F	1.108837	-1.208881	-2.468855
F	3.079029	-1.972507	-2.838413
F	1.812464	-2.940671	-1.401637
F	4.251051	1.660993	2.051373
O	-1.374311	-1.600326	0.505375
O	1.015086	1.937289	-1.467316
N	-0.014947	-1.500895	0.549485
N	-0.446460	0.612162	-0.342537
C	-3.263448	-2.957778	0.842297
C	-4.190060	-3.524828	1.873260
C	-4.298140	-2.084425	1.485177
C	-1.822531	-2.766952	1.189830
C	0.398408	-0.391026	0.082469
C	1.868973	-0.196624	0.076732
C	2.732114	-0.850391	-0.804075
C	2.411126	0.642900	1.028151
C	-0.114499	1.704336	-1.093022
C	-1.283625	2.593790	-1.472993
C	4.102399	-0.660098	-0.703735
C	2.182732	-1.745785	-1.875441
C	-2.476786	2.523915	-0.562507
C	3.776678	0.838754	1.118879
C	4.629588	0.185920	0.259031
C	-2.485350	3.238158	0.634463
C	-3.569480	1.716807	-0.870580
C	-3.561420	3.146608	1.503857
C	-4.646455	1.619707	0.001815
C	-4.644155	2.333716	1.191344
H	-3.449083	-3.252573	-0.185370
H	-3.782881	-3.760344	2.849203
H	-4.958773	-4.208530	1.537110
H	-3.964320	-1.338142	2.196394
H	-5.143946	-1.777381	0.883395
H	-1.225035	-3.628102	0.876768
H	-1.693285	-2.639852	2.270521
H	-1.423915	0.480471	-0.115301
H	-1.565175	2.309467	-2.491782
H	-0.898264	3.612633	-1.532909
H	4.784177	-1.159940	-1.376294
H	5.697744	0.338796	0.335752
H	-1.641641	3.870045	0.887124
H	-3.577790	1.157271	-1.798856
H	-3.554789	3.709372	2.428627
H	-5.489103	0.989863	-0.253181
H	-5.483670	2.261563	1.870792

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	1.331850
F2	C21	1.339275
F3	C21	1.334941
F4	C21	1.337663
F5	C23	1.330658
O6	N8	1.363709
O6	C13	1.424920
O7	C18	1.212570
N8	C14	1.273097
N9	C18	1.366115
N9	C14	1.378702
N9	H37	1.012125
C10	C12	1.498875
C10	C13	1.494468
C10	H30	1.085110
C10	C11	1.497678
C11	C12	1.495677
C11	H32	1.082296
C11	H31	1.083387
C12	H33	1.083607
C12	H34	1.082500
C13	H36	1.095788
C13	H35	1.093887
C14	C15	1.483370
C15	C16	1.395795
C15	C17	1.379829
C16	C20	1.387069
C16	C21	1.500459
C17	C23	1.382506
C18	C19	1.517354
C19	H39	1.090933
C19	C22	1.502498
C19	H38	1.094551
C20	C24	1.385855
C20	H40	1.080277
C22	C25	1.393899
C22	C26	1.392951
C23	C24	1.375858
C24	H41	1.081764
C25	C27	1.386418
C25	H42	1.083957
C26	C28	1.389380
C26	H43	1.083903
C27	H44	1.082565
C27	C29	1.389523
C28	H45	1.082489
C28	C29	1.387369
C29	H46	1.082424

Solvation input


CPCM Dielectric	-0.02938954Eh
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	-1531.67222062	Eh
Nuclear Repulsion	2918.73317681	Eh
Electronic Energy	-4450.40539743	Eh
One Electron Energy	-7907.63515583	Eh
Two Electron Energy	3457.22975840	Eh
Potential Energy	-3057.46254503	Eh
Kinetic Energy	1525.79032441	Eh
Virial Ratio	2.00385498
Dispersion correction	-0.023735870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.16253	44.79019	-1.37234
y	0.27354	-0.35180	-0.07826
z	10.70352	-10.20090	0.50262
μ [Debye]			3.72013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67222062	Eh
Final Single Point Energy	-1531.69595649
CPCM Dielectric	-0.02938954	Eh
Nuclear Repulsion	2918.73317681	Eh
Dispersion correction	-0.023735870	Eh

Report data

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