cyflufenamid_CONF268_octanol

Title:	cyflufenamid_CONF268_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402306
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_CONF268_octanol
F	1.384851	1.627556	1.485685
F	1.877721	-3.184288	-0.879581
F	1.103853	-1.721856	-2.258219
F	3.120824	-2.423762	-2.452040
F	4.008765	2.080039	1.716898
O	-1.423475	-1.698005	0.553389
O	0.825009	1.601344	-1.878258
N	-0.075309	-1.513358	0.619286
N	-0.582552	0.474702	-0.499933
C	-3.213421	-3.185230	0.897945
C	-4.126799	-3.791732	1.917831
C	-4.346550	-2.383699	1.463080
C	-1.810853	-2.853853	1.292367
C	0.294037	-0.440516	0.042176
C	1.753481	-0.182238	0.041185
C	2.668041	-0.969961	-0.661633
C	2.237483	0.848333	0.822138
C	-0.283581	1.448505	-1.412317
C	-1.472527	2.295142	-1.823251
C	4.029092	-0.727393	-0.543792
C	2.189991	-2.075474	-1.559415
C	-2.402438	2.631833	-0.689616
C	3.594294	1.085493	0.936880
C	4.497899	0.298552	0.261051
C	-3.620207	1.975764	-0.534455
C	-2.027682	3.586052	0.254525
C	-4.444475	2.260137	0.547623
C	-2.851178	3.875326	1.331223
C	-4.061273	3.209193	1.483205
H	-3.328839	-3.538559	-0.121473
H	-3.740168	-3.950788	2.917229
H	-4.817099	-4.555011	1.583145
H	-4.107063	-1.582843	2.152378
H	-5.191362	-2.178119	0.818267
H	-1.132857	-3.680241	1.060261
H	-1.741930	-2.651425	2.367038
H	-1.551725	0.368526	-0.227476
H	-2.006600	1.742775	-2.602675
H	-1.079053	3.198601	-2.289577
H	4.750202	-1.328462	-1.078395
H	5.558710	0.488368	0.355707
H	-3.926866	1.234112	-1.263219
H	-1.083473	4.107187	0.144620
H	-5.386657	1.738076	0.656495
H	-2.548015	4.620912	2.055198
H	-4.703029	3.432293	2.325881

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	1.332090
F2	C21	1.337593
F3	C21	1.339055
F4	C21	1.335865
F5	C23	1.330164
O6	N8	1.362347
O6	C13	1.425530
O7	C18	1.212202
N8	C14	1.272974
N9	C18	1.367523
N9	C14	1.378374
N9	H37	1.012325
C10	C12	1.498603
C10	C13	1.494181
C10	H30	1.085069
C10	C11	1.497422
C11	C12	1.495876
C11	H32	1.082185
C11	H31	1.083318
C12	H33	1.083446
C12	H34	1.082476
C13	H36	1.095740
C13	H35	1.093832
C14	C15	1.482122
C15	C16	1.396739
C15	C17	1.380660
C16	C20	1.387511
C16	C21	1.502233
C17	C23	1.382153
C18	C19	1.516329
C19	H38	1.094461
C19	C22	1.504401
C19	H39	1.090193
C20	C24	1.385682
C20	H40	1.080317
C22	C26	1.393692
C22	C25	1.391928
C23	C24	1.375690
C24	H41	1.081809
C25	H42	1.084059
C25	C27	1.389668
C26	C28	1.386039
C26	H43	1.084062
C27	C29	1.386674
C27	H44	1.082639
C28	C29	1.389662
C28	H45	1.082565
C29	H46	1.082463

Solvation input


CPCM Dielectric	-0.02990398Eh
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	-1531.67177410	Eh
Nuclear Repulsion	2910.74078365	Eh
Electronic Energy	-4442.41255775	Eh
One Electron Energy	-7891.66991374	Eh
Two Electron Energy	3449.25735599	Eh
Potential Energy	-3057.46459304	Eh
Kinetic Energy	1525.79281895	Eh
Virial Ratio	2.00385305
Dispersion correction	-0.023045841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.53744	43.21093	-1.32651
y	1.09618	-1.11105	-0.01487
z	10.69476	-10.06648	0.62828
μ [Debye]			3.73097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6717741	Eh
Final Single Point Energy	-1531.69481994
CPCM Dielectric	-0.02990398	Eh
Nuclear Repulsion	2910.74078365	Eh
Dispersion correction	-0.023045841	Eh

Report data

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