cyflufenamid_CONF184_water

Title:	cyflufenamid_CONF184_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402201
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_CONF184_water
F	1.760019	0.905592	2.098924
F	1.453686	-2.737443	-1.866457
F	0.838388	-0.784898	-2.529100
F	2.722946	-1.593531	-3.162149
F	4.432558	0.950828	2.220678
O	-1.578478	-1.379379	0.317021
O	1.194662	2.185002	-1.002772
N	-0.214086	-1.435425	0.376588
N	-0.412506	0.832678	-0.138404
C	-2.200918	-2.725408	2.245085
C	-3.251807	-1.977587	3.006840
C	-3.348174	-3.464016	2.862878
C	-2.161737	-2.603956	0.753152
C	0.320560	-0.311859	0.096343
C	1.803233	-0.283367	0.079877
C	2.564438	-0.871985	-0.932242
C	2.463220	0.321096	1.130691
C	0.042572	2.009471	-0.654433
C	-0.984004	3.120287	-0.751486
C	3.949668	-0.861833	-0.857866
C	1.894074	-1.499509	-2.119718
C	-2.416156	2.737092	-0.511115
C	3.844164	0.343040	1.193400
C	4.594942	-0.255243	0.207907
C	-2.960331	2.786097	0.770716
C	-3.214920	2.294165	-1.563763
C	-4.275293	2.401985	0.996490
C	-4.530799	1.914431	-1.341199
C	-5.064208	1.966480	-0.059634
H	-1.235707	-2.841164	2.727015
H	-3.947480	-1.365261	2.444885
H	-2.986454	-1.573651	3.975075
H	-4.107837	-3.863364	2.201511
H	-3.147137	-4.080548	3.729058
H	-3.174648	-2.587621	0.346115
H	-1.631270	-3.443697	0.296691
H	-1.402192	0.762396	0.061533
H	-0.865870	3.566095	-1.740864
H	-0.668660	3.882104	-0.032902
H	4.551030	-1.316983	-1.631344
H	5.674813	-0.241114	0.266286
H	-2.349052	3.125914	1.598482
H	-2.803485	2.249219	-2.565282
H	-4.683780	2.445763	1.997690
H	-5.140681	1.577844	-2.169532
H	-6.090718	1.670946	0.114255

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	1.331767
F2	C21	1.338119
F3	C21	1.338931
F4	C21	1.335115
F5	C23	1.330757
O6	C13	1.424777
O6	N8	1.366841
O7	C18	1.216332
N8	C14	1.275454
N9	C18	1.363167
N9	C14	1.379296
N9	H37	1.012123
C10	H30	1.085029
C10	C11	1.497957
C10	C12	1.497800
C10	C13	1.497381
C11	H32	1.082153
C11	H31	1.083835
C11	C12	1.496490
C12	H34	1.082033
C12	H33	1.083500
C13	H36	1.093123
C13	H35	1.091758
C14	C15	1.483038
C15	C16	1.396528
C15	C17	1.380278
C16	C20	1.387262
C16	C21	1.501091
C17	C23	1.382541
C18	C19	1.515648
C19	H39	1.093696
C19	H38	1.091590
C19	C22	1.501891
C20	C24	1.385714
C20	H40	1.080308
C22	C26	1.393656
C22	C25	1.393420
C23	C24	1.375793
C24	H41	1.081540
C25	C27	1.388395
C25	H42	1.083667
C26	H43	1.083669
C26	C28	1.387541
C27	C29	1.388326
C27	H44	1.082211
C28	C29	1.389116
C28	H45	1.082304
C29	H46	1.082266

Solvation input


CPCM Dielectric	-0.03465292Eh
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	-1531.66035905	Eh
Nuclear Repulsion	2921.44308605	Eh
Electronic Energy	-4453.10344510	Eh
One Electron Energy	-7913.28063479	Eh
Two Electron Energy	3460.17718969	Eh
Potential Energy	-3057.43526178	Eh
Kinetic Energy	1525.77490272	Eh
Virial Ratio	2.00385736
Dispersion correction	-0.023264963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.53135	41.18285	-1.34850
y	1.09356	-1.18844	-0.09488
z	13.96798	-13.38102	0.58696
μ [Debye]			3.74600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66035905	Eh
Final Single Point Energy	-1531.68362401
CPCM Dielectric	-0.03465292	Eh
Nuclear Repulsion	2921.44308605	Eh
Dispersion correction	-0.023264963	Eh

Report data

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