cyflufenamid_CONF295_water

Title:	cyflufenamid_CONF295_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402161
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_CONF295_water
F	1.097890	1.339931	-1.971407
F	1.461529	-1.293651	2.296399
F	1.948775	-2.972385	1.041400
F	3.466527	-2.065126	2.252312
F	3.649705	1.800975	-2.605986
O	-1.514819	-1.695658	-0.276408
O	1.073025	1.853428	1.423496
N	-0.177997	-1.554524	-0.509062
N	-0.521145	0.531886	0.491268
C	-3.451890	-3.009128	-0.507740
C	-4.071607	-4.352170	-0.273172
C	-3.918443	-3.391694	0.863500
C	-1.985743	-2.942088	-0.786516
C	0.271814	-0.442648	-0.076785
C	1.714228	-0.197017	-0.314444
C	2.738225	-0.850642	0.374150
C	2.057359	0.693914	-1.309841
C	-0.096110	1.636210	1.175010
C	-1.211404	2.547192	1.641179
C	4.063329	-0.610930	0.043337
C	2.404756	-1.797511	1.488960
C	-2.309346	2.743586	0.631541
C	3.379404	0.934397	-1.633950
C	4.389710	0.282650	-0.965394
C	-2.099631	3.567326	-0.473014
C	-3.532350	2.092617	0.762947
C	-3.093643	3.737747	-1.424504
C	-4.528058	2.258470	-0.192095
C	-4.310931	3.081164	-1.287442
H	-4.055993	-2.285980	-1.045432
H	-3.424370	-5.220295	-0.296364
H	-5.062518	-4.525842	-0.671115
H	-3.166002	-3.606737	1.612462
H	-4.805944	-2.906988	1.248657
H	-1.785450	-3.002533	-1.860248
H	-1.460631	-3.767850	-0.295754
H	-1.519797	0.401164	0.388744
H	-0.756147	3.499931	1.910800
H	-1.617052	2.115085	2.560852
H	4.866290	-1.108951	0.566683
H	5.422520	0.472214	-1.224228
H	-1.152248	4.081375	-0.585995
H	-3.708331	1.451137	1.618493
H	-2.919264	4.384707	-2.274451
H	-5.473906	1.745567	-0.076431
H	-5.086619	3.214564	-2.030133

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	1.332512
F2	C21	1.339966
F3	C21	1.337370
F4	C21	1.334797
F5	C23	1.329990
O6	C13	1.426733
O6	N8	1.364236
O7	C18	1.214827
N8	C14	1.274936
N9	C18	1.366634
N9	C14	1.378835
N9	H37	1.012376
C10	C13	1.493920
C10	H30	1.084895
C10	C12	1.498108
C10	C11	1.497609
C11	H31	1.083095
C11	C12	1.495994
C11	H32	1.081862
C12	H33	1.083215
C12	H34	1.082102
C13	H36	1.094748
C13	H35	1.093925
C14	C15	1.482354
C15	C16	1.396409
C15	C17	1.379243
C16	C21	1.500188
C16	C20	1.386651
C17	C23	1.382274
C18	C19	1.513632
C19	H38	1.089801
C19	C22	1.504465
C19	H39	1.094105
C20	C24	1.386560
C20	H40	1.080121
C22	C26	1.391678
C22	C25	1.393761
C23	C24	1.375667
C24	H41	1.081493
C25	C27	1.386520
C25	H42	1.083765
C26	C28	1.389621
C26	H43	1.083709
C27	H44	1.082301
C27	C29	1.389848
C28	H45	1.082163
C28	C29	1.386995
C29	H46	1.082163

Solvation input


CPCM Dielectric	-0.03546030Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.66018534	Eh
Nuclear Repulsion	2907.09711077	Eh
Electronic Energy	-4438.75729611	Eh
One Electron Energy	-7884.54316338	Eh
Two Electron Energy	3445.78586727	Eh
Potential Energy	-3057.45287234	Eh
Kinetic Energy	1525.79268700	Eh
Virial Ratio	2.00384554
Dispersion correction	-0.022738231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.40979	42.98365	-1.42614
y	-1.63803	1.53882	-0.09921
z	-1.61374	1.25331	-0.36043
μ [Debye]			3.74743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66018534	Eh
Final Single Point Energy	-1531.68292357
CPCM Dielectric	-0.0354603	Eh
Nuclear Repulsion	2907.09711077	Eh
Dispersion correction	-0.022738231	Eh

Report data

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