cyflufenamid_CONF461_octanol

Title:	cyflufenamid_CONF461_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402251
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_CONF461_octanol
F	2.020946	0.555125	2.327935
F	1.462593	-1.037563	-3.358951
F	1.102777	-2.524940	-1.851158
F	-0.196466	-0.820705	-2.014771
F	4.388686	1.503393	1.512536
O	-0.812575	-2.509328	1.676039
O	-0.080698	1.884368	-0.001429
N	0.372925	-2.044180	1.183491
N	-0.873079	-0.110472	0.742552
C	-2.026091	-4.369969	2.473575
C	-2.101725	-5.447606	3.511212
C	-2.543238	-4.058119	3.844853
C	-0.677416	-3.875197	2.062072
C	0.288683	-0.852389	0.746404
C	1.552773	-0.293466	0.197006
C	1.955020	-0.454764	-1.130780
C	2.392482	0.375386	1.061881
C	-1.016444	1.178746	0.301373
C	-2.455758	1.644643	0.247218
C	3.173239	0.053861	-1.555970
C	1.083729	-1.208051	-2.091243
C	-2.630627	2.807308	-0.684636
C	3.610011	0.874368	0.636557
C	4.005801	0.721958	-0.672050
C	-2.857943	4.089996	-0.200382
C	-2.547722	2.612979	-2.062052
C	-3.004203	5.161121	-1.073401
C	-2.690322	3.679739	-2.935786
C	-2.919152	4.958944	-2.442942
H	-2.759521	-4.418697	1.675127
H	-1.173887	-5.804479	3.942010
H	-2.856443	-6.213671	3.389160
H	-1.916224	-3.468425	4.502952
H	-3.603750	-3.870070	3.954332
H	-0.289178	-4.457930	1.221076
H	0.036093	-3.959832	2.888963
H	-1.712517	-0.606456	1.012631
H	-2.751795	1.918239	1.264838
H	-3.103288	0.814252	-0.045458
H	3.497903	-0.061825	-2.579859
H	4.957290	1.118926	-0.999595
H	-2.923396	4.255329	0.868615
H	-2.366333	1.618316	-2.454047
H	-3.183438	6.154149	-0.681141
H	-2.621634	3.513938	-4.003518
H	-3.030877	5.792249	-3.124886

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	1.331630
F2	C21	1.334049
F3	C21	1.338731
F4	C21	1.339696
F5	C23	1.330168
O6	C13	1.425794
O6	N8	1.365422
O7	C18	1.210459
N8	C14	1.272206
N9	C18	1.370137
N9	C14	1.378458
N9	H37	1.011731
C10	H30	1.085271
C10	C11	1.497903
C10	C12	1.498364
C10	C13	1.494342
C11	H32	1.082290
C11	H31	1.083434
C11	C12	1.495635
C12	H34	1.082605
C12	H33	1.083504
C13	H35	1.094340
C13	H36	1.095448
C14	C15	1.487332
C15	C17	1.378580
C15	C16	1.396723
C16	C21	1.499693
C16	C20	1.386919
C17	C23	1.382845
C18	C19	1.513809
C19	C22	1.500240
C19	H38	1.094552
C19	H39	1.092933
C20	H40	1.080342
C20	C24	1.385939
C22	C25	1.389771
C22	C26	1.393525
C23	C24	1.375620
C24	H41	1.081758
C25	C27	1.389555
C25	H42	1.083685
C26	C28	1.386262
C26	H43	1.084397
C27	H44	1.082635
C27	C29	1.386994
C28	H45	1.082709
C28	C29	1.389829
C29	H46	1.082556

Solvation input


CPCM Dielectric	-0.03385803Eh
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	-1531.67120908	Eh
Nuclear Repulsion	2858.57140535	Eh
Electronic Energy	-4390.24261443	Eh
One Electron Energy	-7787.52031272	Eh
Two Electron Energy	3397.27769829	Eh
Potential Energy	-3057.45904626	Eh
Kinetic Energy	1525.78783718	Eh
Virial Ratio	2.00385596
Dispersion correction	-0.021633788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.53337	31.38959	-1.14378
y	-5.04651	4.33085	-0.71566
z	13.24490	-13.15679	0.08811
μ [Debye]			3.43675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67120908	Eh
Final Single Point Energy	-1531.69284287
CPCM Dielectric	-0.03385803	Eh
Nuclear Repulsion	2858.57140535	Eh
Dispersion correction	-0.021633788	Eh

Report data

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