cyflufenamid_CONF79_octanol

Title:	cyflufenamid_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402236
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_CONF79_octanol
F	1.401649	1.634058	1.547383
F	1.349738	-3.250822	-0.630999
F	0.522740	-1.821581	-2.008138
F	2.462908	-2.666742	-2.367545
F	4.066706	1.934872	1.479888
O	-1.809638	-1.192048	0.979201
O	0.791050	1.534553	-1.861118
N	-0.446265	-1.220613	0.928864
N	-0.743334	0.664716	-0.429089
C	-2.285637	-3.585267	1.027781
C	-1.089925	-4.480875	1.129989
C	-2.351303	-4.838474	1.848337
C	-2.319998	-2.273521	1.750650
C	0.028081	-0.290134	0.202372
C	1.507714	-0.214362	0.115944
C	2.292755	-1.094581	-0.629289
C	2.136463	0.788617	0.825867
C	-0.332158	1.530802	-1.405952
C	-1.413045	2.466794	-1.907390
C	3.672439	-0.950942	-0.646180
C	1.655649	-2.206160	-1.409145
C	-2.320224	3.006652	-0.835951
C	3.509874	0.939811	0.793665
C	4.285653	0.071512	0.060326
C	-3.624183	2.541229	-0.697227
C	-1.852005	3.972584	0.053972
C	-4.446437	3.028131	0.311280
C	-2.671727	4.462050	1.058574
C	-3.972396	3.989811	1.190665
H	-2.826277	-3.600825	0.086773
H	-0.249829	-4.138964	1.720942
H	-0.817157	-5.060941	0.257844
H	-2.367495	-4.737526	2.927301
H	-2.946264	-5.660609	1.472375
H	-1.786968	-2.337319	2.705240
H	-3.350186	-1.982467	1.965358
H	-1.716787	0.698428	-0.154756
H	-1.994969	1.914735	-2.651921
H	-0.912250	3.276950	-2.437868
H	4.294885	-1.624280	-1.217681
H	5.360329	0.192098	0.038901
H	-4.001794	1.793035	-1.384423
H	-0.839041	4.346662	-0.043367
H	-5.458402	2.655673	0.405845
H	-2.295810	5.214335	1.740363
H	-4.611773	4.371906	1.975923

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	1.332407
F2	C21	1.338063
F3	C21	1.337975
F4	C21	1.335041
F5	C23	1.330831
O6	C13	1.423090
O6	N8	1.364601
O7	C18	1.211935
N8	C14	1.272237
N9	C18	1.368734
N9	C14	1.380421
N9	H37	1.011932
C10	H30	1.085371
C10	C11	1.497427
C10	C12	1.499384
C10	C13	1.498131
C11	C12	1.494983
C11	H31	1.082539
C11	H32	1.082366
C12	H34	1.082235
C12	H33	1.083797
C13	H35	1.095186
C13	H36	1.091833
C14	C15	1.484091
C15	C17	1.380320
C15	C16	1.395151
C16	C21	1.499896
C16	C20	1.387244
C17	C23	1.382083
C18	C19	1.515202
C19	H39	1.090209
C19	H38	1.094409
C19	C22	1.504128
C20	H40	1.080480
C20	C24	1.385855
C22	C25	1.391464
C22	C26	1.394352
C23	C24	1.376068
C24	H41	1.081632
C25	H42	1.083800
C25	C27	1.389339
C26	C28	1.385910
C26	H43	1.084207
C27	C29	1.386673
C27	H44	1.082470
C28	C29	1.390035
C28	H45	1.082628
C29	H46	1.082326

Solvation input


CPCM Dielectric	-0.02935134Eh
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	-1531.67108023	Eh
Nuclear Repulsion	2930.21352586	Eh
Electronic Energy	-4461.88460610	Eh
One Electron Energy	-7930.88015940	Eh
Two Electron Energy	3468.99555330	Eh
Potential Energy	-3057.46532882	Eh
Kinetic Energy	1525.79424859	Eh
Virial Ratio	2.00385165
Dispersion correction	-0.023633934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.29850	33.08963	-1.20887
y	-0.41906	0.57099	0.15193
z	8.85960	-8.49677	0.36282
μ [Debye]			3.23127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67108023	Eh
Final Single Point Energy	-1531.69471417
CPCM Dielectric	-0.02935134	Eh
Nuclear Repulsion	2930.21352586	Eh
Dispersion correction	-0.023633934	Eh

Report data

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