cyflufenamid_CONF200_octanol

Title:	cyflufenamid_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402326
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_CONF200_octanol
F	0.626942	1.388346	1.376236
F	3.296505	-2.195042	-2.508691
F	1.895489	-3.163442	-1.211089
F	1.218071	-1.666483	-2.601761
F	3.126935	2.177146	1.867604
O	-1.684950	-2.115495	-0.029219
O	0.457844	1.563154	-1.976892
N	-0.365049	-1.825459	0.145595
N	-0.961564	0.223180	-0.818255
C	-1.932487	-3.567520	1.917455
C	-3.144124	-3.199905	2.716414
C	-2.772566	-4.639447	2.540556
C	-1.958475	-3.437726	0.426264
C	-0.053320	-0.672509	-0.293392
C	1.363452	-0.271643	-0.112757
C	2.439808	-0.905926	-0.740085
C	1.632697	0.760789	0.766121
C	-0.662169	1.318294	-1.583447
C	-1.855732	2.205745	-1.857594
C	3.739410	-0.514734	-0.450439
C	2.209230	-1.985685	-1.760329
C	-2.267839	2.927305	-0.597941
C	2.928538	1.163930	1.028582
C	3.990024	0.520475	0.435700
C	-3.440140	2.590663	0.071545
C	-1.453113	3.926786	-0.069112
C	-3.798203	3.245220	1.243334
C	-1.809152	4.580838	1.100777
C	-2.984270	4.242421	1.760386
H	-0.969281	-3.383207	2.381464
H	-4.012617	-2.830649	2.183778
H	-2.993207	-2.747677	3.688383
H	-3.387449	-5.247319	1.887150
H	-2.364210	-5.174746	3.388061
H	-2.954585	-3.662096	0.039499
H	-1.255154	-4.133463	-0.041174
H	-1.938003	0.043832	-0.621537
H	-2.685676	1.604223	-2.236142
H	-1.575604	2.913853	-2.637084
H	4.583500	-0.999432	-0.918670
H	5.003436	0.830526	0.652786
H	-4.083199	1.815295	-0.328585
H	-0.535092	4.198362	-0.577528
H	-4.715978	2.975298	1.750166
H	-1.168677	5.357790	1.498350
H	-3.263706	4.754939	2.672028

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	1.333271
F2	C21	1.336429
F3	C21	1.336866
F4	C21	1.338766
F5	C23	1.330386
O6	C13	1.424983
O6	N8	1.362652
O7	C18	1.212099
N8	C14	1.272469
N9	C18	1.369099
N9	C14	1.379365
N9	H37	1.012075
C10	C12	1.497670
C10	C11	1.497178
C10	C13	1.497055
C10	H30	1.084915
C11	H32	1.082594
C11	H31	1.083666
C11	C12	1.497085
C12	H34	1.082388
C12	H33	1.083757
C13	H36	1.094170
C13	H35	1.091863
C14	C15	1.483430
C15	C16	1.397998
C15	C17	1.382330
C16	C20	1.387765
C16	C21	1.503311
C17	C23	1.382249
C18	C19	1.512388
C19	H38	1.092673
C19	H39	1.089722
C19	C22	1.509042
C20	H40	1.080121
C20	C24	1.385535
C22	C25	1.391341
C22	C26	1.393700
C23	C24	1.375607
C24	H41	1.081786
C25	C27	1.389152
C25	H42	1.083893
C26	C28	1.386791
C26	H43	1.083976
C27	H44	1.082611
C27	C29	1.387170
C28	C29	1.389429
C28	H45	1.082556
C29	H46	1.082520

Solvation input


CPCM Dielectric	-0.03190673Eh
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	-1531.67123613	Eh
Nuclear Repulsion	2917.81173387	Eh
Electronic Energy	-4449.48297000	Eh
One Electron Energy	-7906.12750734	Eh
Two Electron Energy	3456.64453734	Eh
Potential Energy	-3057.44654678	Eh
Kinetic Energy	1525.77531065	Eh
Virial Ratio	2.00386422
Dispersion correction	-0.022980823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.23591	35.02672	-1.20919
y	-0.23592	0.11647	-0.11945
z	15.04388	-14.35301	0.69087
μ [Debye]			3.55281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67123613	Eh
Final Single Point Energy	-1531.69421695
CPCM Dielectric	-0.03190673	Eh
Nuclear Repulsion	2917.81173387	Eh
Dispersion correction	-0.022980823	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License