cyflufenamid_CONF211_octanol

Title:	cyflufenamid_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402323
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_CONF211_octanol
F	2.559792	-0.283838	-2.466133
F	0.281361	0.545804	1.954773
F	0.935068	-1.442424	2.453858
F	1.854182	0.260253	3.386950
F	5.157572	0.027012	-1.870068
O	-1.175436	-1.778054	-0.869126
O	1.168162	2.343863	-0.773790
N	0.137604	-1.670909	-0.503340
N	-0.241870	0.574186	-1.003176
C	-3.117762	-3.096992	-0.979194
C	-4.083971	-3.943577	-0.208944
C	-4.163530	-2.452206	-0.121037
C	-1.689289	-3.064376	-0.538463
C	0.555585	-0.471140	-0.593600
C	1.970844	-0.248161	-0.200869
C	2.379055	-0.136411	1.129506
C	2.929476	-0.190254	-1.190531
C	0.056278	1.910147	-0.982230
C	-1.136245	2.799647	-1.278510
C	3.722968	0.018154	1.435810
C	1.363973	-0.194284	2.232212
C	-2.398462	2.354042	-0.588690
C	4.267947	-0.028981	-0.882211
C	4.672909	0.072682	0.428612
C	-3.446831	1.779418	-1.300622
C	-2.511404	2.472375	0.796123
C	-4.587049	1.331150	-0.644231
C	-3.647836	2.026581	1.452515
C	-4.689346	1.451650	0.733709
H	-3.267595	-3.047547	-2.053041
H	-3.711481	-4.486205	0.651791
H	-4.850345	-4.468256	-0.764917
H	-3.843141	-1.976729	0.798618
H	-4.987492	-1.953764	-0.615707
H	-1.101742	-3.839030	-1.041290
H	-1.614789	-3.231315	0.541652
H	-1.202601	0.319962	-1.195799
H	-1.279089	2.812402	-2.363411
H	-0.864678	3.813270	-0.982243
H	4.054633	0.101259	2.460690
H	5.722301	0.195678	0.661892
H	-3.373284	1.679249	-2.377442
H	-1.703864	2.920191	1.364220
H	-5.394743	0.888119	-1.212875
H	-3.721380	2.125835	2.528093
H	-5.576561	1.102476	1.246578

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	1.331385
F2	C21	1.340430
F3	C21	1.338260
F4	C21	1.334290
F5	C23	1.330575
O6	N8	1.367243
O6	C13	1.424081
O7	C18	1.211546
N8	C14	1.273696
N9	C18	1.368986
N9	C14	1.377096
N9	H37	1.012293
C10	C13	1.495273
C10	H30	1.085376
C10	C12	1.498604
C10	C11	1.497849
C11	C12	1.496076
C11	H31	1.083540
C11	H32	1.082462
C12	H33	1.083740
C12	H34	1.082615
C13	H36	1.095476
C13	H35	1.094594
C14	C15	1.485569
C15	C16	1.396074
C15	C17	1.379043
C16	C20	1.387016
C16	C21	1.499900
C17	C23	1.382959
C18	C19	1.516939
C19	H39	1.090392
C19	H38	1.094339
C19	C22	1.505858
C20	C24	1.385572
C20	H40	1.080411
C22	C25	1.391444
C22	C26	1.394441
C23	C24	1.375713
C24	H41	1.082022
C25	H42	1.083967
C25	C27	1.389925
C26	C28	1.386023
C26	H43	1.084156
C27	H44	1.082590
C27	C29	1.386976
C28	C29	1.389954
C28	H45	1.082649
C29	H46	1.082639

Solvation input


CPCM Dielectric	-0.02941231Eh
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	-1531.67113476	Eh
Nuclear Repulsion	2957.11905147	Eh
Electronic Energy	-4488.79018624	Eh
One Electron Energy	-7984.39565997	Eh
Two Electron Energy	3495.60547373	Eh
Potential Energy	-3057.44914575	Eh
Kinetic Energy	1525.77801099	Eh
Virial Ratio	2.00386237
Dispersion correction	-0.024886745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.54071	43.16108	-1.37963
y	-5.73274	5.49634	-0.23640
z	-5.45491	5.54921	0.09430
μ [Debye]			3.56592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67113476	Eh
Final Single Point Energy	-1531.69602151
CPCM Dielectric	-0.02941231	Eh
Nuclear Repulsion	2957.11905147	Eh
Dispersion correction	-0.024886745	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License