cyflufenamid_CONF103_octanol

Title:	cyflufenamid_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402356
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_CONF103_octanol
F	1.228403	0.871625	1.846707
F	1.226583	-0.997926	-2.832301
F	3.213029	-1.789300	-3.058737
F	1.761775	-2.859805	-1.899681
F	3.834986	1.241374	2.331341
O	-1.587215	-1.749775	-0.068020
O	0.996536	1.963957	-1.434230
N	-0.233139	-1.671132	0.117018
N	-0.565026	0.497286	-0.676586
C	-2.285222	-2.340198	2.182376
C	-3.363234	-1.367968	2.553061
C	-3.476881	-2.802319	2.964194
C	-2.153945	-2.766103	0.751378
C	0.229802	-0.541816	-0.247683
C	1.693868	-0.355621	-0.092141
C	2.648506	-0.880392	-0.965026
C	2.126175	0.354082	1.008835
C	-0.160797	1.697098	-1.192941
C	-1.296209	2.661332	-1.479648
C	3.998646	-0.688332	-0.712769
C	2.213844	-1.634574	-2.187702
C	-2.450586	2.556954	-0.522040
C	3.472910	0.547323	1.255348
C	4.415965	0.027007	0.399337
C	-3.638021	1.930706	-0.889609
C	-2.319685	3.040270	0.779135
C	-4.672530	1.781235	0.026098
C	-3.351567	2.895337	1.692992
C	-4.531057	2.261482	1.319675
H	-1.350937	-2.261664	2.728944
H	-4.016909	-1.009652	1.766108
H	-3.143943	-0.630996	3.315268
H	-4.207908	-3.421143	2.457254
H	-3.332650	-3.053412	4.007145
H	-3.137312	-2.955546	0.315937
H	-1.563315	-3.682382	0.659954
H	-1.558718	0.353151	-0.547178
H	-1.629513	2.466763	-2.503876
H	-0.870400	3.665326	-1.474835
H	4.751003	-1.085975	-1.378261
H	5.468979	0.180695	0.594113
H	-3.753524	1.550519	-1.898053
H	-1.400080	3.529907	1.078965
H	-5.588227	1.287783	-0.273920
H	-3.235169	3.274882	2.700111
H	-5.335142	2.144418	2.034810

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	1.332620
F2	C21	1.339967
F3	C21	1.334546
F4	C21	1.337353
F5	C23	1.330626
O6	C13	1.423207
O6	N8	1.368921
O7	C18	1.211963
N8	C14	1.273843
N9	C18	1.367323
N9	C14	1.376751
N9	H37	1.012396
C10	C11	1.498248
C10	C12	1.498281
C10	C13	1.498794
C10	H30	1.085262
C11	H32	1.082671
C11	C12	1.496432
C11	H31	1.083963
C12	H33	1.083666
C12	H34	1.082403
C13	H36	1.093970
C13	H35	1.092020
C14	C15	1.484032
C15	C16	1.395939
C15	C17	1.379390
C16	C20	1.386866
C16	C21	1.500886
C17	C23	1.382681
C18	C19	1.516941
C19	H39	1.090569
C19	C22	1.503494
C19	H38	1.094528
C20	C24	1.386595
C20	H40	1.080297
C22	C25	1.391868
C22	C26	1.394197
C23	C24	1.375804
C24	H41	1.081848
C25	C27	1.389629
C25	H42	1.083901
C26	H43	1.084120
C26	C28	1.385973
C27	C29	1.387081
C27	H44	1.082593
C28	H45	1.082539
C28	C29	1.390084
C29	H46	1.082439

Solvation input


CPCM Dielectric	-0.02967812Eh
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	-1531.67126091	Eh
Nuclear Repulsion	2949.73433881	Eh
Electronic Energy	-4481.40559972	Eh
One Electron Energy	-7969.67075206	Eh
Two Electron Energy	3488.26515234	Eh
Potential Energy	-3057.45166842	Eh
Kinetic Energy	1525.78040751	Eh
Virial Ratio	2.00386088
Dispersion correction	-0.024716748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.37539	41.08973	-1.28567
y	3.69075	-3.60233	0.08841
z	16.25827	-15.59071	0.66756
μ [Debye]			3.68903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67126091	Eh
Final Single Point Energy	-1531.69597766
CPCM Dielectric	-0.02967812	Eh
Nuclear Repulsion	2949.73433881	Eh
Dispersion correction	-0.024716748	Eh

Report data

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