cyflufenamid_CONF39_octanol

Title:	cyflufenamid_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402274
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_CONF39_octanol
F	2.602363	-0.267451	-2.262460
F	1.192768	0.239712	3.458991
F	-0.192992	0.531087	1.844997
F	0.379602	-1.458886	2.427298
F	5.109623	-0.079944	-1.358628
O	-1.242867	-1.712626	-1.360734
O	1.168615	2.341982	-0.814559
N	-0.031600	-1.624922	-0.735300
N	-0.302603	0.649380	-1.190020
C	-2.352917	-3.316280	0.098005
C	-2.523803	-4.751320	0.496511
C	-1.490044	-3.906065	1.170191
C	-1.785288	-3.022862	-1.255662
C	0.395581	-0.426605	-0.690484
C	1.741800	-0.250534	-0.089034
C	1.983260	-0.170712	1.282446
C	2.817395	-0.214266	-0.949991
C	0.076843	1.964635	-1.179764
C	-0.993337	2.903658	-1.696782
C	3.284973	-0.070953	1.753234
C	0.841585	-0.213937	2.254103
C	-2.320013	2.681346	-1.019485
C	4.112064	-0.110518	-0.479719
C	4.355031	-0.042524	0.873104
C	-3.382868	2.085556	-1.691095
C	-2.480433	3.028436	0.321197
C	-4.581890	1.833550	-1.035557
C	-3.676988	2.781600	0.975379
C	-4.731005	2.178688	0.299146
H	-3.132405	-2.633502	0.420976
H	-2.187240	-5.514176	-0.195815
H	-3.413894	-5.018831	1.050747
H	-0.449920	-4.095070	0.936833
H	-1.671131	-3.598043	2.191568
H	-2.569971	-3.045575	-2.014115
H	-1.029913	-3.764624	-1.535178
H	-1.228925	0.438839	-1.538636
H	-1.087447	2.752636	-2.775877
H	-0.637574	3.921936	-1.542653
H	3.491051	-0.014451	2.812155
H	5.369496	0.035631	1.240148
H	-3.272930	1.813949	-2.734840
H	-1.661872	3.495409	0.856886
H	-5.398811	1.367118	-1.571314
H	-3.787532	3.057372	2.016390
H	-5.663811	1.981377	0.811523

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	1.331031
F2	C21	1.334497
F3	C21	1.338947
F4	C21	1.339150
F5	C23	1.329865
O6	C13	1.421963
O6	N8	1.366026
O7	C18	1.211500
N8	C14	1.272971
N9	C18	1.368934
N9	C14	1.376496
N9	H37	1.011896
C10	C11	1.499116
C10	C12	1.497324
C10	H30	1.085402
C10	C13	1.496901
C11	C12	1.495646
C11	H32	1.082128
C11	H31	1.083762
C12	H34	1.082073
C12	H33	1.082606
C13	H36	1.094957
C13	H35	1.091556
C14	C15	1.484941
C15	C16	1.394859
C15	C17	1.378211
C16	C20	1.387822
C16	C21	1.499802
C17	C23	1.381335
C18	C19	1.514714
C19	H39	1.089593
C19	H38	1.093668
C19	C22	1.506062
C20	C24	1.385807
C20	H40	1.080266
C22	C25	1.391289
C22	C26	1.394143
C23	C24	1.376149
C24	H41	1.081651
C25	H42	1.084094
C25	C27	1.389565
C26	C28	1.385867
C26	H43	1.084006
C27	H44	1.082568
C27	C29	1.386646
C28	C29	1.389873
C28	H45	1.082578
C29	H46	1.082400

Solvation input


CPCM Dielectric	-0.02952293Eh
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	-1531.67083828	Eh
Nuclear Repulsion	2962.79531282	Eh
Electronic Energy	-4494.46615111	Eh
One Electron Energy	-7996.02732952	Eh
Two Electron Energy	3501.56117842	Eh
Potential Energy	-3057.48308069	Eh
Kinetic Energy	1525.81224240	Eh
Virial Ratio	2.00383966
Dispersion correction	-0.024155399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.27338	33.98489	-1.28849
y	-7.40516	7.20065	-0.20451
z	-5.54414	5.44433	-0.09981
μ [Debye]			3.32576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67083828	Eh
Final Single Point Energy	-1531.69499368
CPCM Dielectric	-0.02952293	Eh
Nuclear Repulsion	2962.79531282	Eh
Dispersion correction	-0.024155399	Eh

Report data

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