cyflufenamid_CONF452_octanol

Title:	cyflufenamid_CONF452_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402255
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_CONF452_octanol
F	1.648979	0.682306	2.255081
F	1.563057	-2.798071	-1.774772
F	0.134456	-1.235895	-2.155610
F	1.947822	-1.338271	-3.301268
F	4.058133	1.697794	1.700433
O	-0.943458	-2.552745	1.505563
O	-0.112418	1.712482	-0.452036
N	0.277460	-2.102994	1.091117
N	-0.934664	-0.200689	0.459116
C	-2.181555	-4.304655	2.485590
C	-2.269178	-5.270114	3.627233
C	-2.683105	-3.845835	3.820732
C	-0.827045	-3.874915	2.024550
C	0.224260	-0.934404	0.590798
C	1.533644	-0.371240	0.167797
C	2.133602	-0.627124	-1.066196
C	2.209229	0.415695	1.076814
C	-1.058769	1.044198	-0.103709
C	-2.500289	1.486480	-0.248733
C	3.381212	-0.093112	-1.355737
C	1.445633	-1.498734	-2.075051
C	-2.629171	2.853515	-0.849537
C	3.451310	0.946447	0.785570
C	4.043910	0.698706	-0.431216
C	-2.407891	3.046525	-2.211279
C	-2.953763	3.952225	-0.061441
C	-2.507071	4.310854	-2.771962
C	-3.056752	5.220160	-0.620157
C	-2.831224	5.403121	-1.976505
H	-2.921171	-4.421117	1.700094
H	-1.345613	-5.599326	4.088010
H	-3.039364	-6.029284	3.587082
H	-2.038747	-3.204765	4.410567
H	-3.738655	-3.626545	3.918068
H	-0.446259	-4.544278	1.246480
H	-0.115061	-3.886210	2.856860
H	-1.786833	-0.665041	0.745154
H	-2.978844	1.447390	0.734088
H	-3.017256	0.743143	-0.864079
H	3.859315	-0.279784	-2.306449
H	5.014765	1.118778	-0.657261
H	-2.159184	2.199743	-2.840522
H	-3.130754	3.817309	0.999188
H	-2.331045	4.445003	-3.831704
H	-3.313367	6.064808	0.006544
H	-2.909921	6.390404	-2.413419

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	1.331644
F2	C21	1.338743
F3	C21	1.339686
F4	C21	1.334747
F5	C23	1.330312
O6	C13	1.425143
O6	N8	1.365534
O7	C18	1.209758
N8	C14	1.272302
N9	C18	1.371830
N9	C14	1.377963
N9	H37	1.011747
C10	H30	1.085172
C10	C11	1.497711
C10	C12	1.498223
C10	C13	1.493965
C11	H32	1.082191
C11	H31	1.083360
C11	C12	1.495777
C12	H34	1.082473
C12	H33	1.083547
C13	H35	1.094732
C13	H36	1.095349
C14	C15	1.486799
C15	C17	1.379128
C15	C16	1.395767
C16	C21	1.500265
C16	C20	1.387636
C17	C23	1.381769
C18	C19	1.514802
C19	C22	1.498786
C19	H38	1.093837
C19	H39	1.094740
C20	H40	1.080408
C20	C24	1.385959
C22	C26	1.390546
C22	C25	1.393039
C23	C24	1.375906
C24	H41	1.081719
C25	H42	1.083901
C25	C27	1.386625
C26	C28	1.389399
C26	H43	1.083726
C27	C29	1.389559
C27	H44	1.082605
C28	C29	1.387090
C28	H45	1.082606
C29	H46	1.082504

Solvation input


CPCM Dielectric	-0.03393301Eh
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	-1531.67226357	Eh
Nuclear Repulsion	2844.10210607	Eh
Electronic Energy	-4375.77436964	Eh
One Electron Energy	-7758.61341839	Eh
Two Electron Energy	3382.83904876	Eh
Potential Energy	-3057.45299231	Eh
Kinetic Energy	1525.78072874	Eh
Virial Ratio	2.00386132
Dispersion correction	-0.021232347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.75545	32.61903	-1.13642
y	-2.74878	2.10632	-0.64246
z	13.80368	-13.58740	0.21628
μ [Debye]			3.36342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67226357	Eh
Final Single Point Energy	-1531.69349592
CPCM Dielectric	-0.03393301	Eh
Nuclear Repulsion	2844.10210607	Eh
Dispersion correction	-0.021232347	Eh

Report data

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