cyflufenamid_CONF387_water

Title:	cyflufenamid_CONF387_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402133
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_CONF387_water
F	1.283673	0.623312	2.156516
F	1.731315	-1.433665	-3.366331
F	1.252346	-2.904745	-1.880260
F	-0.117506	-1.295490	-2.284484
F	3.784221	1.466129	1.726102
O	-1.466105	-2.540541	1.138957
O	-0.344900	1.647786	-0.772904
N	-0.199694	-2.151723	0.807248
N	-1.225829	-0.078998	0.413858
C	-0.862162	-3.995098	3.004576
C	-0.392754	-5.348322	3.446796
C	0.602523	-4.272177	3.150884
C	-1.475675	-3.872519	1.643914
C	-0.144050	-0.935433	0.432258
C	1.211936	-0.448658	0.074728
C	1.863143	-0.762451	-1.119265
C	1.886063	0.309394	1.010320
C	-1.287137	1.143732	-0.198435
C	-2.653078	1.787987	-0.108037
C	3.157252	-0.316044	-1.344644
C	1.181149	-1.597982	-2.161519
C	-2.652849	3.204453	-0.596546
C	3.176604	0.749964	0.784007
C	3.819061	0.444254	-0.393423
C	-2.732324	3.483827	-1.958305
C	-2.547491	4.262407	0.300711
C	-2.707367	4.793856	-2.414617
C	-2.524185	5.574989	-0.152186
C	-2.602028	5.844204	-1.511707
H	-1.319530	-3.374322	3.768235
H	-0.477862	-6.167960	2.743172
H	-0.560176	-5.630076	4.477881
H	1.191516	-4.362913	2.247303
H	1.125008	-3.813064	3.980108
H	-2.534739	-4.133281	1.673759
H	-0.986344	-4.546514	0.933189
H	-2.080496	-0.429516	0.827489
H	-3.008421	1.731153	0.923792
H	-3.340803	1.174872	-0.699342
H	3.674096	-0.549097	-2.264239
H	4.827631	0.793588	-0.567931
H	-2.820818	2.669636	-2.667846
H	-2.487133	4.058803	1.363218
H	-2.772084	4.995635	-3.476006
H	-2.445195	6.387687	0.558299
H	-2.583905	6.866600	-1.866140

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	1.332360
F2	C21	1.334637
F3	C21	1.338583
F4	C21	1.339077
F5	C23	1.330276
O6	C13	1.424513
O6	N8	1.365653
O7	C18	1.213217
N8	C14	1.274000
N9	H37	1.012131
N9	C18	1.368843
N9	C14	1.379879
C10	H30	1.085230
C10	C13	1.497606
C10	C12	1.497825
C10	C11	1.499039
C11	H32	1.081920
C11	C12	1.495402
C11	H31	1.083576
C12	H34	1.082307
C12	H33	1.082407
C13	H36	1.094917
C13	H35	1.091102
C14	C15	1.484411
C15	C16	1.395764
C15	C17	1.380008
C16	C20	1.387369
C16	C21	1.499840
C17	C23	1.382323
C18	C19	1.512954
C19	C22	1.498338
C19	H38	1.092781
C19	H39	1.094768
C20	H40	1.080322
C20	C24	1.385953
C22	C26	1.391200
C22	C25	1.392391
C23	C24	1.375700
C24	H41	1.081527
C25	C27	1.387451
C25	H42	1.083599
C26	C28	1.388715
C26	H43	1.083521
C27	C29	1.389091
C27	H44	1.082335
C28	C29	1.388104
C28	H45	1.082361
C29	H46	1.082241

Solvation input


CPCM Dielectric	-0.04100761Eh
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	-1531.66001090	Eh
Nuclear Repulsion	2869.13686961	Eh
Electronic Energy	-4400.79688051	Eh
One Electron Energy	-7809.23338096	Eh
Two Electron Energy	3408.43650045	Eh
Potential Energy	-3057.44297913	Eh
Kinetic Energy	1525.78296823	Eh
Virial Ratio	2.00385182
Dispersion correction	-0.021800658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.42137	22.37698	-1.04440
y	-0.89856	0.39577	-0.50279
z	14.92808	-14.14265	0.78543
μ [Debye]			3.55894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.6600109	Eh
Final Single Point Energy	-1531.68181156
CPCM Dielectric	-0.04100761	Eh
Nuclear Repulsion	2869.13686961	Eh
Dispersion correction	-0.021800658	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License