cyflufenamid_CONF187_gas

Title:	cyflufenamid_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402424
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF187_gas
F	1.166768	0.591208	2.028240
F	1.023080	-0.818065	-2.780868
F	3.053832	-1.370821	-3.204000
F	1.769065	-2.738648	-2.157346
F	3.792152	0.687774	2.603126
O	-1.746750	-1.632285	-0.183482
O	1.052418	2.069883	-1.119284
N	-0.388736	-1.631580	0.033022
N	-0.606561	0.603382	-0.600546
C	-2.549640	-1.802830	2.092709
C	-2.620082	-2.641963	3.332792
C	-1.412375	-1.802489	3.066524
C	-2.391178	-2.471174	0.759189
C	0.129207	-0.501693	-0.238152
C	1.598110	-0.402135	-0.048633
C	2.532559	-0.862177	-0.973316
C	2.048184	0.127272	1.144525
C	-0.120183	1.823427	-0.990872
C	-1.200558	2.855662	-1.290529
C	3.886105	-0.797131	-0.680266
C	2.088950	-1.449061	-2.282282
C	-2.512432	2.641352	-0.589679
C	3.398757	0.186450	1.436421
C	4.323156	-0.276272	0.526111
C	-2.602175	2.814111	0.790802
C	-3.645905	2.234120	-1.285058
C	-3.793706	2.583749	1.457358
C	-4.842760	2.003084	-0.619917
C	-4.919094	2.176249	0.752453
H	-3.172885	-0.913531	2.077408
H	-2.525438	-3.716116	3.229443
H	-3.302837	-2.338656	4.115168
H	-0.498024	-2.301192	2.773028
H	-1.257078	-0.914888	3.665081
H	-3.365144	-2.694202	0.319046
H	-1.839490	-3.412561	0.856333
H	-1.607893	0.479181	-0.541989
H	-1.343526	2.859362	-2.375225
H	-0.776637	3.829212	-1.040006
H	4.619026	-1.147040	-1.392247
H	5.377517	-0.223943	0.759777
H	-1.726885	3.126154	1.348625
H	-3.593914	2.094786	-2.358405
H	-3.846466	2.723700	2.529053
H	-5.715076	1.688461	-1.177335
H	-5.850844	1.997444	1.272529

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	1.331572
F2	C21	1.335224
F3	C21	1.336669
F4	C21	1.334530
F5	C23	1.329393
O6	C13	1.416916
O6	N8	1.375164
O7	C18	1.205082
N8	C14	1.272181
N9	C18	1.370193
N9	C14	1.376181
N9	H37	1.010703
C10	H30	1.086058
C10	C12	1.497227
C10	C11	1.498970
C10	C13	1.500023
C11	H32	1.081786
C11	C12	1.494715
C11	H31	1.083256
C12	H34	1.081769
C12	H33	1.082073
C13	H36	1.095448
C13	H35	1.091823
C14	C15	1.484421
C15	C16	1.392793
C15	C17	1.380748
C16	C20	1.386433
C16	C21	1.501537
C17	C23	1.383023
C18	C19	1.523980
C19	H39	1.090995
C19	H38	1.094084
C19	C22	1.502709
C20	C24	1.384794
C20	H40	1.080059
C22	C26	1.390738
C22	C25	1.394140
C23	C24	1.377421
C24	H41	1.081210
C25	C27	1.384597
C25	H42	1.083822
C26	H43	1.083601
C26	C28	1.388615
C27	C29	1.389045
C27	H44	1.082081
C28	H45	1.081960
C28	C29	1.385356
C29	H46	1.081947

Total SCF energy

	Value	Units
Total Energy	-1531.64589269	Eh
Nuclear Repulsion	2964.93890735	Eh
Electronic Energy	-4496.58480004	Eh
One Electron Energy	-7999.06812922	Eh
Two Electron Energy	3502.48332917	Eh
Potential Energy	-3057.48289062	Eh
Kinetic Energy	1525.83699792	Eh
Virial Ratio	2.00380702
Dispersion correction	-0.025103644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.52057	37.38236	-1.13821
y	4.39870	-4.10396	0.29474
z	16.55723	-16.06263	0.49461
μ [Debye]			3.24219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64589269	Eh
Final Single Point Energy	-1531.67099634
Nuclear Repulsion	2964.93890735	Eh
Dispersion correction	-0.025103644	Eh

Report data

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