cyflufenamid_CONF453_octanol

Title:	cyflufenamid_CONF453_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402254
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_CONF453_octanol
F	1.371061	1.231479	1.812794
F	0.317743	-1.829113	-2.058833
F	2.208639	-2.034204	-3.048545
F	1.816512	-3.159492	-1.268113
F	3.690888	2.329687	1.086347
O	-0.963253	-2.559513	1.407873
O	-0.351044	1.400548	-1.010443
N	0.254831	-2.098132	1.010667
N	-0.939677	-0.136134	0.552017
C	-2.235467	-4.442227	2.027430
C	-2.527695	-5.449153	3.096700
C	-3.101581	-4.071292	3.192393
C	-0.853284	-3.884759	1.923693
C	0.202516	-0.911033	0.554928
C	1.484673	-0.340862	0.075579
C	2.189019	-0.841518	-1.022737
C	2.025002	0.725597	0.767689
C	-1.148511	0.991020	-0.196706
C	-2.476774	1.660654	0.080251
C	3.409135	-0.284837	-1.379207
C	1.631501	-1.967969	-1.844893
C	-2.528734	3.058292	-0.459632
C	3.229199	1.291209	0.394584
C	3.934557	0.784602	-0.672426
C	-3.228800	3.350437	-1.624354
C	-1.853491	4.086500	0.194373
C	-3.259962	4.645335	-2.126416
C	-1.880801	5.379731	-0.304829
C	-2.585977	5.663284	-1.468098
H	-2.737140	-4.593548	1.077159
H	-1.728870	-5.717449	3.777570
H	-3.190560	-6.267359	2.847457
H	-2.690455	-3.401180	3.937829
H	-4.161377	-3.942116	3.013761
H	-0.239106	-4.487976	1.248959
H	-0.362314	-3.868191	2.903144
H	-1.699137	-0.452518	1.141164
H	-2.670087	1.651019	1.156354
H	-3.258295	1.042463	-0.372910
H	3.968466	-0.665555	-2.221286
H	4.880741	1.225001	-0.957106
H	-3.757577	2.559895	-2.143747
H	-1.301356	3.874158	1.103090
H	-3.811989	4.857170	-3.033283
H	-1.350863	6.168335	0.214180
H	-2.609618	6.673052	-1.857511

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	1.332591
F2	C21	1.338287
F3	C21	1.336508
F4	C21	1.336649
F5	C23	1.330462
O6	C13	1.426338
O6	N8	1.361754
O7	C18	1.210717
N8	C14	1.272650
N9	C18	1.369187
N9	C14	1.380247
N9	H37	1.011915
C10	H30	1.085168
C10	C11	1.497543
C10	C12	1.498294
C10	C13	1.493975
C11	H32	1.082115
C11	H31	1.083369
C11	C12	1.495661
C12	H33	1.083397
C12	H34	1.082480
C13	H36	1.095742
C13	H35	1.093778
C14	C15	1.482834
C15	C17	1.381415
C15	C16	1.397518
C16	C21	1.501885
C16	C20	1.387677
C17	C23	1.381743
C18	C19	1.513076
C19	C22	1.499188
C19	H38	1.093371
C19	H39	1.094664
C20	H40	1.080229
C20	C24	1.385391
C22	C26	1.393157
C22	C25	1.389971
C23	C24	1.375751
C24	H41	1.081785
C25	C27	1.389172
C25	H42	1.083665
C26	H43	1.084301
C26	C28	1.386505
C27	C29	1.387032
C27	H44	1.082597
C28	C29	1.389558
C28	H45	1.082636
C29	H46	1.082512

Solvation input


CPCM Dielectric	-0.03468733Eh
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	-1531.67194848	Eh
Nuclear Repulsion	2850.29008546	Eh
Electronic Energy	-4381.96203394	Eh
One Electron Energy	-7771.16115608	Eh
Two Electron Energy	3389.19912214	Eh
Potential Energy	-3057.46774824	Eh
Kinetic Energy	1525.79579976	Eh
Virial Ratio	2.00385120
Dispersion correction	-0.021399469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.97300	33.04194	-0.93106
y	-1.62800	1.22473	-0.40327
z	14.65130	-13.65611	0.99519
μ [Debye]			3.61248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67194848	Eh
Final Single Point Energy	-1531.69334795
CPCM Dielectric	-0.03468733	Eh
Nuclear Repulsion	2850.29008546	Eh
Dispersion correction	-0.021399469	Eh

Report data

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