cyflufenamid_CONF414_octanol

Title:	cyflufenamid_CONF414_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402265
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_CONF414_octanol
F	1.127542	0.748508	2.094564
F	1.725085	-3.024319	-1.652243
F	0.346124	-1.516861	-2.332396
F	2.313285	-1.643574	-3.182258
F	3.605920	1.749686	1.858244
O	-1.313769	-2.674372	0.920743
O	-0.190025	1.628688	-0.775735
N	-0.039214	-2.218440	0.736853
N	-1.122540	-0.228118	0.148711
C	-0.823046	-4.028226	2.882922
C	-1.765633	-3.611787	3.969301
C	-1.405149	-5.055163	3.804479
C	-1.287648	-3.993084	1.459477
C	-0.003125	-1.011032	0.337303
C	1.355880	-0.460143	0.103973
C	2.148141	-0.803147	-0.992329
C	1.875478	0.401843	1.048137
C	-1.173053	1.016704	-0.424351
C	-2.587527	1.529564	-0.601882
C	3.429558	-0.283730	-1.113701
C	1.632075	-1.746794	-2.038785
C	-2.648248	3.005721	-0.857190
C	3.150169	0.920290	0.922585
C	3.934500	0.580961	-0.156769
C	-2.994978	3.884447	0.164065
C	-2.353319	3.523199	-2.116092
C	-3.049253	5.253056	-0.065114
C	-2.404245	4.890010	-2.347801
C	-2.752424	5.759680	-1.322337
H	0.224792	-3.789345	3.030679
H	-2.764311	-3.302317	3.684128
H	-1.360038	-3.074661	4.817128
H	-2.157924	-5.726986	3.408911
H	-0.747720	-5.509029	4.534951
H	-2.318846	-4.343308	1.380438
H	-0.667540	-4.633126	0.824494
H	-2.002460	-0.650688	0.414630
H	-3.189756	1.263792	0.269937
H	-3.015378	0.976302	-1.444993
H	4.055349	-0.539614	-1.956472
H	4.931549	0.989874	-0.251489
H	-3.230640	3.495869	1.147983
H	-2.090590	2.852552	-2.925666
H	-3.326386	5.922456	0.739347
H	-2.172993	5.277618	-3.331904
H	-2.795083	6.826039	-1.503959

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	1.332139
F2	C21	1.337960
F3	C21	1.338935
F4	C21	1.335003
F5	C23	1.330813
O6	C13	1.424752
O6	N8	1.366082
O7	C18	1.210099
N8	C14	1.272312
N9	C18	1.371325
N9	C14	1.378989
N9	H37	1.011700
C10	H30	1.084832
C10	C13	1.497760
C10	C11	1.497368
C10	C12	1.497568
C11	H32	1.082507
C11	C12	1.496813
C11	H31	1.083722
C12	H33	1.083739
C12	H34	1.082496
C13	H35	1.091913
C13	H36	1.094254
C14	C15	1.484862
C15	C17	1.380017
C15	C16	1.395424
C16	C21	1.500621
C16	C20	1.388004
C17	C23	1.381806
C18	C19	1.515018
C19	C22	1.499303
C19	H38	1.092421
C19	H39	1.095441
C20	H40	1.080442
C20	C24	1.385054
C22	C25	1.391166
C22	C26	1.392696
C23	C24	1.376708
C24	H41	1.081799
C25	C27	1.388726
C25	H42	1.083801
C26	H43	1.083607
C26	C28	1.387247
C27	C29	1.387582
C27	H44	1.082616
C28	C29	1.388932
C28	H45	1.082671
C29	H46	1.082556

Solvation input


CPCM Dielectric	-0.03380307Eh
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	-1531.67259332	Eh
Nuclear Repulsion	2856.29885274	Eh
Electronic Energy	-4387.97144606	Eh
One Electron Energy	-7783.17018257	Eh
Two Electron Energy	3395.19873650	Eh
Potential Energy	-3057.45381820	Eh
Kinetic Energy	1525.78122488	Eh
Virial Ratio	2.00386121
Dispersion correction	-0.021454883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.18319	29.14913	-1.03406
y	-0.12181	-0.45048	-0.57229
z	15.07064	-14.68179	0.38885
μ [Debye]			3.16247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67259332	Eh
Final Single Point Energy	-1531.69404821
CPCM Dielectric	-0.03380307	Eh
Nuclear Repulsion	2856.29885274	Eh
Dispersion correction	-0.021454883	Eh

Report data

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