cyflufenamid_CONF205_octanol

Title:	cyflufenamid_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402325
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_CONF205_octanol
F	2.333962	0.135087	-2.487195
F	0.559934	0.288052	2.221053
F	1.068884	-1.799331	2.295607
F	2.223466	-0.373401	3.408080
F	4.976998	0.287466	-2.114958
O	-1.230011	-1.625425	-0.932205
O	1.175615	2.394428	-0.158310
N	0.095529	-1.574002	-0.612472
N	-0.277179	0.731228	-0.699355
C	-3.154893	-2.933232	-1.259562
C	-4.117105	-3.866648	-0.590202
C	-4.173941	-2.400958	-0.297677
C	-1.718655	-2.961494	-0.847019
C	0.518412	-0.377466	-0.510666
C	1.965350	-0.237230	-0.205324
C	2.501119	-0.370706	1.076501
C	2.826226	-0.014435	-1.258467
C	0.059563	2.037388	-0.465387
C	-1.080111	3.016609	-0.666229
C	3.871875	-0.293886	1.269858
C	1.590174	-0.568780	2.250667
C	-2.422196	2.498365	-0.228868
C	4.192497	0.067939	-1.062806
C	4.724042	-0.075254	0.198155
C	-3.389045	2.135218	-1.161146
C	-2.696268	2.327183	1.127784
C	-4.606029	1.605513	-0.749497
C	-3.910011	1.800409	1.540392
C	-4.867495	1.433640	0.601642
H	-3.329605	-2.737482	-2.312505
H	-3.735743	-4.527065	0.179280
H	-4.900973	-4.300292	-1.197720
H	-3.824767	-2.060482	0.670094
H	-4.999901	-1.827785	-0.699207
H	-1.130064	-3.613639	-1.500080
H	-1.617049	-3.330212	0.179482
H	-1.244098	0.536800	-0.926534
H	-1.100607	3.270838	-1.730603
H	-0.815116	3.928613	-0.130208
H	4.301894	-0.396266	2.255583
H	5.793339	-0.010807	0.348272
H	-3.187977	2.265247	-2.218237
H	-1.952632	2.605749	1.865827
H	-5.347595	1.326784	-1.487204
H	-4.109414	1.671869	2.596688
H	-5.813482	1.017780	0.924293

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	1.332086
F2	C21	1.340311
F3	C21	1.337168
F4	C21	1.333730
F5	C23	1.330661
O6	C13	1.425170
O6	N8	1.364525
O7	C18	1.211341
N8	C14	1.273143
N9	C18	1.369011
N9	C14	1.377596
N9	H37	1.012099
C10	C13	1.494580
C10	H30	1.085141
C10	C12	1.498999
C10	C11	1.498386
C11	C12	1.495677
C11	H31	1.083370
C11	H32	1.082393
C12	H34	1.082573
C12	H33	1.083710
C13	H35	1.094633
C13	H36	1.095436
C14	C15	1.485439
C15	C16	1.395686
C15	C17	1.378352
C16	C20	1.386456
C16	C21	1.499240
C17	C23	1.382666
C18	C19	1.515938
C19	H39	1.090547
C19	H38	1.094507
C19	C22	1.503680
C20	H40	1.080302
C20	C24	1.386555
C22	C25	1.391336
C22	C26	1.394605
C23	C24	1.375888
C24	H41	1.081704
C25	H42	1.083871
C25	C27	1.389637
C26	C28	1.385968
C26	H43	1.084113
C27	C29	1.386896
C27	H44	1.082507
C28	C29	1.390161
C28	H45	1.082610
C29	H46	1.082559

Solvation input


CPCM Dielectric	-0.02923081Eh
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	-1531.67154754	Eh
Nuclear Repulsion	2943.25330451	Eh
Electronic Energy	-4474.92485205	Eh
One Electron Energy	-7956.71226135	Eh
Two Electron Energy	3481.78740930	Eh
Potential Energy	-3057.46605884	Eh
Kinetic Energy	1525.79451131	Eh
Virial Ratio	2.00385179
Dispersion correction	-0.024412570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.19610	43.83179	-1.36431
y	-4.44751	4.20173	-0.24578
z	-6.34191	6.22214	-0.11977
μ [Debye]			3.53675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67154754	Eh
Final Single Point Energy	-1531.69596011
CPCM Dielectric	-0.02923081	Eh
Nuclear Repulsion	2943.25330451	Eh
Dispersion correction	-0.024412570	Eh

Report data

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