cyflufenamid_CONF58_octanol

Title:	cyflufenamid_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402241
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_CONF58_octanol
F	2.628284	1.126104	2.028048
F	-0.161442	-0.787263	-1.664175
F	1.283399	-1.676984	-2.977088
F	0.654602	-2.728963	-1.216409
F	5.150422	0.882193	1.141993
O	-1.160902	-0.751296	2.133493
O	1.117238	2.326123	-0.670441
N	0.028463	-1.028884	1.511627
N	-0.220333	1.169676	0.762081
C	-2.655536	-2.434331	1.224795
C	-2.061582	-3.484384	0.338270
C	-3.189997	-3.833519	1.256239
C	-1.903026	-1.929850	2.418310
C	0.465002	-0.019642	0.867411
C	1.811388	-0.166702	0.258526
C	2.073427	-0.877257	-0.912215
C	2.869698	0.416704	0.926580
C	0.080272	2.230780	-0.052159
C	-1.011700	3.280275	-0.098038
C	3.379307	-1.009108	-1.365599
C	0.961191	-1.515574	-1.691037
C	-2.355367	2.680464	-0.421531
C	4.166318	0.293426	0.467017
C	4.430066	-0.427551	-0.676159
C	-2.577124	2.116305	-1.677072
C	-3.370131	2.627969	0.528513
C	-3.785902	1.505850	-1.971788
C	-4.582088	2.014143	0.235330
C	-4.791110	1.448573	-1.013528
H	-3.288852	-1.692704	0.747146
H	-1.078636	-3.860826	0.590934
H	-2.261893	-3.427316	-0.723855
H	-2.968355	-4.444316	2.123795
H	-4.169370	-4.009724	0.830346
H	-1.244284	-2.702659	2.828535
H	-2.594219	-1.627781	3.207822
H	-1.119302	1.183338	1.226644
H	-0.721599	4.021627	-0.842333
H	-1.045031	3.787874	0.870337
H	3.601291	-1.562895	-2.266595
H	5.447190	-0.527218	-1.030852
H	-1.796113	2.153092	-2.428245
H	-3.211383	3.064592	1.507795
H	-3.943711	1.070873	-2.950445
H	-5.361191	1.977863	0.986151
H	-5.733528	0.967943	-1.242682

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	1.332201
F2	C21	1.338456
F3	C21	1.335589
F4	C21	1.338500
F5	C23	1.330676
O6	C13	1.421569
O6	N8	1.370533
O7	C18	1.211058
N8	C14	1.274421
N9	C14	1.376683
N9	C18	1.370873
N9	H37	1.012003
C10	C12	1.498120
C10	C11	1.497104
C10	H30	1.085932
C10	C13	1.498416
C11	H31	1.082465
C11	C12	1.495955
C11	H32	1.082354
C12	H33	1.083906
C12	H34	1.082407
C13	H35	1.095198
C13	H36	1.091935
C14	C15	1.484966
C15	C16	1.394341
C15	C17	1.380825
C16	C20	1.388620
C16	C21	1.500360
C17	C23	1.381166
C18	C19	1.515238
C19	H38	1.089833
C19	H39	1.093855
C19	C22	1.506606
C20	H40	1.080625
C20	C24	1.384785
C22	C26	1.391073
C22	C25	1.394215
C23	C24	1.377034
C24	H41	1.081796
C25	C27	1.385878
C25	H42	1.084247
C26	H43	1.083898
C26	C28	1.389812
C27	C29	1.389959
C27	H44	1.082533
C28	H45	1.082613
C28	C29	1.386797
C29	H46	1.082436

Solvation input


CPCM Dielectric	-0.02930363Eh
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	-1531.66964286	Eh
Nuclear Repulsion	2983.61012886	Eh
Electronic Energy	-4515.27977172	Eh
One Electron Energy	-8037.52822510	Eh
Two Electron Energy	3522.24845338	Eh
Potential Energy	-3057.45183819	Eh
Kinetic Energy	1525.78219533	Eh
Virial Ratio	2.00385864
Dispersion correction	-0.025199940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.44426	37.11888	-1.32539
y	-2.19563	2.16764	-0.02799
z	5.98487	-5.83940	0.14547
μ [Debye]			3.38985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66964286	Eh
Final Single Point Energy	-1531.6948428
CPCM Dielectric	-0.02930363	Eh
Nuclear Repulsion	2983.61012886	Eh
Dispersion correction	-0.025199940	Eh

Report data

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