cyflufenamid_CONF458_octanol

Title:	cyflufenamid_CONF458_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402252
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_CONF458_octanol
F	2.281493	-0.707922	-2.240168
F	-0.313243	0.485580	1.932686
F	0.795841	-1.126235	2.822896
F	1.229929	0.905145	3.364972
F	4.603766	0.550591	-1.834074
O	-0.754877	-2.989365	-0.300134
O	0.094315	1.609843	-1.176012
N	0.410570	-2.342197	-0.008256
N	-0.731007	-0.483551	-0.854676
C	-1.944745	-5.028914	-0.299982
C	-2.393200	-6.204750	0.512756
C	-3.133716	-4.908473	0.604170
C	-0.661554	-4.361802	0.075197
C	0.372469	-1.106782	-0.310929
C	1.617033	-0.344960	-0.023164
C	1.910136	0.206076	1.226261
C	2.547623	-0.214464	-1.032264
C	-0.837724	0.836586	-1.199875
C	-2.225294	1.254594	-1.636873
C	3.118096	0.853521	1.436704
C	0.909248	0.115720	2.339060
C	-2.538049	2.647334	-1.167524
C	3.746767	0.441130	-0.822229
C	4.042891	0.972477	0.411505
C	-2.633247	3.705767	-2.062326
C	-2.713548	2.896966	0.192400
C	-2.900013	4.992547	-1.609859
C	-2.970467	4.180600	0.647593
C	-3.064948	5.233757	-0.254219
H	-2.144704	-5.077813	-1.365334
H	-1.782246	-6.504576	1.355746
H	-2.860804	-7.028906	-0.010116
H	-3.024998	-4.322624	1.509096
H	-4.112936	-4.844194	0.147299
H	0.185375	-4.826111	-0.439627
H	-0.485731	-4.442214	1.153460
H	-1.563955	-1.051887	-0.933196
H	-2.977091	0.548543	-1.277966
H	-2.249157	1.205099	-2.729618
H	3.361406	1.280435	2.398780
H	4.983975	1.481207	0.571865
H	-2.497098	3.525788	-3.122130
H	-2.643898	2.080794	0.902708
H	-2.972479	5.807260	-2.319078
H	-3.097966	4.360190	1.707548
H	-3.266621	6.236517	0.100187

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	1.331675
F2	C21	1.340306
F3	C21	1.337689
F4	C21	1.333613
F5	C23	1.330511
O6	N8	1.364656
O6	C13	1.425891
O7	C18	1.211277
N8	C14	1.272522
N9	C18	1.368690
N9	C14	1.379035
N9	H37	1.011422
C10	H30	1.085057
C10	C11	1.498081
C10	C12	1.498549
C10	C13	1.494114
C11	H32	1.082258
C11	H31	1.083417
C11	C12	1.495679
C12	H33	1.083480
C12	H34	1.082467
C13	H36	1.095459
C13	H35	1.094493
C14	C15	1.487320
C15	C17	1.378880
C15	C16	1.396643
C16	C21	1.499421
C16	C20	1.386592
C17	C23	1.382702
C18	C19	1.513621
C19	C22	1.502607
C19	H39	1.094126
C19	H38	1.092026
C20	H40	1.080299
C20	C24	1.385796
C22	C25	1.389249
C22	C26	1.393739
C23	C24	1.375543
C24	H41	1.081740
C25	H42	1.083565
C25	C27	1.389854
C26	C28	1.385974
C26	H43	1.084216
C27	C29	1.386775
C27	H44	1.082590
C28	C29	1.389723
C28	H45	1.082596
C29	H46	1.082499

Solvation input


CPCM Dielectric	-0.03368538Eh
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	-1531.67104800	Eh
Nuclear Repulsion	2871.62823337	Eh
Electronic Energy	-4403.29928137	Eh
One Electron Energy	-7813.64727693	Eh
Two Electron Energy	3410.34799556	Eh
Potential Energy	-3057.46329989	Eh
Kinetic Energy	1525.79225190	Eh
Virial Ratio	2.00385295
Dispersion correction	-0.021881337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.55237	32.44337	-1.10900
y	-11.06914	10.32493	-0.74421
z	-6.06560	6.14255	0.07695
μ [Debye]			3.40037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.671048	Eh
Final Single Point Energy	-1531.69292933
CPCM Dielectric	-0.03368538	Eh
Nuclear Repulsion	2871.62823337	Eh
Dispersion correction	-0.021881337	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License