cyflufenamid_CONF425_octanol

Title:	cyflufenamid_CONF425_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402261
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_CONF425_octanol
F	0.713191	1.049314	1.869820
F	1.798496	-3.106748	-1.402007
F	0.466872	-1.693267	-2.335616
F	2.514752	-1.825091	-2.962948
F	3.180043	2.069736	1.806711
O	-1.447708	-2.680505	0.783563
O	-0.378231	1.414162	-1.266855
N	-0.186297	-2.182926	0.643467
N	-1.288548	-0.199230	0.041934
C	-0.954114	-4.158845	2.659822
C	-1.958871	-3.976541	3.754934
C	-1.433798	-5.342940	3.441175
C	-1.383195	-4.033052	1.229967
C	-0.165561	-0.976809	0.241523
C	1.186509	-0.389265	0.078319
C	2.104996	-0.825706	-0.878174
C	1.578414	0.597418	0.961690
C	-1.330937	0.973773	-0.662745
C	-2.678925	1.659474	-0.640265
C	3.385283	-0.291861	-0.908895
C	1.718124	-1.864098	-1.891007
C	-2.539688	3.148597	-0.770866
C	2.852661	1.129424	0.924623
C	3.766224	0.685324	-0.003848
C	-2.027007	3.891766	0.290519
C	-2.896736	3.807384	-1.941180
C	-1.877358	5.265811	0.183817
C	-2.751587	5.185157	-2.050084
C	-2.240747	5.917402	-0.988603
H	0.057759	-3.825278	2.865557
H	-2.981060	-3.749067	3.476013
H	-1.632108	-3.500304	4.670671
H	-2.097721	-6.043010	2.947543
H	-0.744548	-5.803663	4.136989
H	-2.396001	-4.418160	1.095400
H	-0.719949	-4.600084	0.569731
H	-2.147475	-0.531434	0.458094
H	-3.221107	1.401077	0.271894
H	-3.263167	1.253325	-1.471465
H	4.107635	-0.622330	-1.641319
H	4.763397	1.103403	-0.026445
H	-1.739033	3.389986	1.207878
H	-3.295217	3.241237	-2.774876
H	-1.475375	5.829758	1.016067
H	-3.037772	5.684983	-2.966859
H	-2.125503	6.990519	-1.072446

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	1.333237
F2	C21	1.337819
F3	C21	1.338840
F4	C21	1.336112
F5	C23	1.330205
O6	C13	1.425771
O6	N8	1.363220
O7	C18	1.211008
N8	C14	1.271498
N9	C18	1.369053
N9	C14	1.380422
N9	H37	1.010596
C10	H30	1.085118
C10	C13	1.498139
C10	C11	1.497345
C10	C12	1.497561
C11	H32	1.082659
C11	C12	1.497061
C11	H31	1.083703
C12	H33	1.083773
C12	H34	1.082353
C13	H35	1.091876
C13	H36	1.094227
C14	C15	1.483218
C15	C17	1.381114
C15	C16	1.396058
C16	C21	1.501252
C16	C20	1.387469
C17	C23	1.381343
C18	C19	1.512535
C19	C22	1.501310
C19	H38	1.092138
C19	H39	1.094161
C20	H40	1.080485
C20	C24	1.385322
C22	C25	1.393442
C22	C26	1.389647
C23	C24	1.376183
C24	H41	1.081506
C25	C27	1.386283
C25	H42	1.084555
C26	C28	1.389671
C26	H43	1.083678
C27	C29	1.389673
C27	H44	1.082713
C28	C29	1.387041
C28	H45	1.082684
C29	H46	1.082539

Solvation input


CPCM Dielectric	-0.03468153Eh
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	-1531.67145563	Eh
Nuclear Repulsion	2868.92806022	Eh
Electronic Energy	-4400.59951585	Eh
One Electron Energy	-7808.51520690	Eh
Two Electron Energy	3407.91569105	Eh
Potential Energy	-3057.46701559	Eh
Kinetic Energy	1525.79555996	Eh
Virial Ratio	2.00385104
Dispersion correction	-0.021824570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.68762	27.71200	-0.97562
y	-0.73591	0.31519	-0.42072
z	14.94586	-14.09293	0.85293
μ [Debye]			3.46313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67145563	Eh
Final Single Point Energy	-1531.6932802
CPCM Dielectric	-0.03468153	Eh
Nuclear Repulsion	2868.92806022	Eh
Dispersion correction	-0.021824570	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License