cyflufenamid_CONF52_octanol

Title:	cyflufenamid_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402245
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_CONF52_octanol
F	2.629715	1.133762	2.026841
F	0.711109	-2.809621	-1.172270
F	-0.177889	-0.893844	-1.600513
F	1.277120	-1.728925	-2.937933
F	5.153891	0.860309	1.155460
O	-1.165006	-0.666628	2.176426
O	1.160298	2.298831	-0.708922
N	0.023636	-0.980578	1.567621
N	-0.220853	1.176912	0.709590
C	-2.706113	-2.307468	1.273376
C	-2.124166	-3.348891	0.368473
C	-3.249246	-3.703756	1.289148
C	-1.937994	-1.824515	2.465518
C	0.464186	-0.005286	0.875452
C	1.811583	-0.182666	0.275893
C	2.073680	-0.918134	-0.879377
C	2.871599	0.404751	0.938252
C	0.103048	2.215924	-0.123733
C	-0.988303	3.261622	-0.234554
C	3.381086	-1.066051	-1.324598
C	0.968404	-1.583592	-1.646221
C	-2.338181	2.652891	-0.510835
C	4.169242	0.265865	0.486408
C	4.432597	-0.476349	-0.643560
C	-3.348145	2.671553	0.445807
C	-2.572453	2.009345	-1.725393
C	-4.567757	2.052326	0.199149
C	-3.788655	1.393338	-1.973845
C	-4.789482	1.409196	-1.009153
H	-3.337528	-1.555372	0.809215
H	-1.141604	-3.733463	0.610236
H	-2.331079	-3.275895	-0.691587
H	-3.026141	-4.327500	2.147152
H	-4.232299	-3.867571	0.866552
H	-1.298024	-2.614518	2.872459
H	-2.618526	-1.504984	3.257755
H	-1.130905	1.205703	1.151885
H	-0.697520	3.953148	-1.025413
H	-1.011839	3.830336	0.699833
H	3.604641	-1.640698	-2.212276
H	5.450015	-0.589190	-0.993566
H	-3.179310	3.168646	1.394088
H	-1.795394	1.989110	-2.481367
H	-5.343276	2.073636	0.954360
H	-3.956167	0.897311	-2.921318
H	-5.738233	0.925247	-1.202312

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	1.332288
F2	C21	1.339394
F3	C21	1.338592
F4	C21	1.336019
F5	C23	1.330612
O6	C13	1.421896
O6	N8	1.371888
O7	C18	1.211238
N8	C14	1.274510
N9	H37	1.012249
N9	C14	1.376365
N9	C18	1.370724
C10	C12	1.498286
C10	C13	1.498150
C10	H30	1.086176
C10	C11	1.497356
C11	H32	1.082529
C11	H31	1.082485
C11	C12	1.496455
C12	H33	1.083976
C12	H34	1.082504
C13	H36	1.092183
C13	H35	1.095111
C14	C15	1.485400
C15	C16	1.394366
C15	C17	1.381091
C16	C20	1.389033
C16	C21	1.500839
C17	C23	1.381061
C18	C19	1.515524
C19	H39	1.094106
C19	H38	1.090055
C19	C22	1.506338
C20	H40	1.080818
C20	C24	1.384643
C22	C25	1.391237
C22	C26	1.394341
C23	C24	1.377340
C24	H41	1.081839
C25	H42	1.083902
C25	C27	1.389869
C26	C28	1.385763
C26	H43	1.084309
C27	C29	1.386641
C27	H44	1.082695
C28	C29	1.390157
C28	H45	1.082501
C29	H46	1.082426

Solvation input


CPCM Dielectric	-0.02922107Eh
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	-1531.66948629	Eh
Nuclear Repulsion	2986.94322503	Eh
Electronic Energy	-4518.61271133	Eh
One Electron Energy	-8044.12034241	Eh
Two Electron Energy	3525.50763108	Eh
Potential Energy	-3057.43757717	Eh
Kinetic Energy	1525.76809088	Eh
Virial Ratio	2.00386782
Dispersion correction	-0.025454770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.75357	37.39238	-1.36120
y	-1.36315	1.36188	-0.00127
z	5.60147	-5.55155	0.04993
μ [Debye]			3.46222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66948629	Eh
Final Single Point Energy	-1531.69494106
CPCM Dielectric	-0.02922107	Eh
Nuclear Repulsion	2986.94322503	Eh
Dispersion correction	-0.025454770	Eh

Report data

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