cyflufenamid_CONF146_octanol

Title:	cyflufenamid_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402344
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_CONF146_octanol
F	1.250920	0.819490	2.000167
F	1.748865	-2.773277	-1.892344
F	1.179888	-0.882126	-2.742738
F	3.168140	-1.643598	-3.034900
F	3.864935	1.071894	2.522454
O	-1.595950	-1.686510	0.022576
O	1.061285	2.034202	-1.249055
N	-0.241488	-1.607986	0.182479
N	-0.552275	0.580738	-0.582208
C	-2.117270	-2.614013	2.207458
C	-3.175532	-1.745918	2.815344
C	-3.223431	-3.229257	3.008433
C	-2.105416	-2.817096	0.723093
C	0.225490	-0.474722	-0.159216
C	1.692925	-0.320335	0.002903
C	2.635267	-0.828690	-0.892276
C	2.138483	0.319760	1.140578
C	-0.111727	1.770327	-1.093497
C	-1.209891	2.732100	-1.503836
C	3.989277	-0.684035	-0.627674
C	2.184576	-1.532580	-2.139638
C	-2.495488	2.602536	-0.737500
C	3.488511	0.457118	1.403959
C	4.420601	-0.040066	0.522072
C	-2.614128	3.166552	0.531668
C	-3.568817	1.882715	-1.255643
C	-3.779312	3.011500	1.266728
C	-4.735113	1.721545	-0.518484
C	-4.842664	2.285287	0.744345
H	-1.139949	-2.588852	2.678468
H	-3.904594	-1.293372	2.153271
H	-2.901605	-1.127878	3.660920
H	-3.985107	-3.788717	2.478401
H	-2.978743	-3.629893	3.983750
H	-3.120862	-2.945150	0.343113
H	-1.528768	-3.705413	0.448018
H	-1.552416	0.443569	-0.504970
H	-1.384279	2.564063	-2.571381
H	-0.798866	3.738129	-1.411750
H	4.734576	-1.066592	-1.309861
H	5.476423	0.073441	0.728797
H	-1.786866	3.730596	0.946945
H	-3.490308	1.440207	-2.242073
H	-3.858710	3.458417	2.249544
H	-5.559851	1.156806	-0.934140
H	-5.751995	2.164221	1.318972

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	1.332813
F2	C21	1.338031
F3	C21	1.340231
F4	C21	1.334622
F5	C23	1.330667
O6	C13	1.424256
O6	N8	1.366127
O7	C18	1.212347
N8	C14	1.272443
N9	C18	1.367706
N9	C14	1.377620
N9	H37	1.012454
C10	C11	1.497676
C10	C12	1.497891
C10	C13	1.498240
C10	H30	1.085191
C11	H32	1.082593
C11	C12	1.496620
C11	H31	1.083822
C12	H33	1.083550
C12	H34	1.082416
C13	H36	1.094210
C13	H35	1.091748
C14	C15	1.484413
C15	C16	1.395628
C15	C17	1.379329
C16	C20	1.387185
C16	C21	1.501498
C17	C23	1.382321
C18	C19	1.516361
C19	H38	1.094669
C19	H39	1.090649
C19	C22	1.502271
C20	C24	1.386597
C20	H40	1.080370
C22	C25	1.393907
C22	C26	1.392354
C23	C24	1.376121
C24	H41	1.081841
C25	H42	1.083957
C25	C27	1.386365
C26	H43	1.083984
C26	C28	1.389110
C27	H44	1.082574
C27	C29	1.389600
C28	H45	1.082540
C28	C29	1.387123
C29	H46	1.082468

Solvation input


CPCM Dielectric	-0.02937727Eh
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	-1531.67189192	Eh
Nuclear Repulsion	2931.12664098	Eh
Electronic Energy	-4462.79853289	Eh
One Electron Energy	-7932.50267629	Eh
Two Electron Energy	3469.70414340	Eh
Potential Energy	-3057.45259613	Eh
Kinetic Energy	1525.78070422	Eh
Virial Ratio	2.00386110
Dispersion correction	-0.023538905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.88651	40.58657	-1.29995
y	2.05647	-2.04340	0.01307
z	14.37763	-13.93537	0.44227
μ [Debye]			3.49036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67189192	Eh
Final Single Point Energy	-1531.69543082
CPCM Dielectric	-0.02937727	Eh
Nuclear Repulsion	2931.12664098	Eh
Dispersion correction	-0.023538905	Eh

Report data

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