cyflufenamid_CONF243_water

Title:	cyflufenamid_CONF243_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402181
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_CONF243_water
F	1.576386	1.589313	1.551012
F	1.844689	-3.183412	-0.868664
F	1.066006	-1.712435	-2.233100
F	3.056313	-2.476731	-2.487943
F	4.215483	2.006560	1.643383
O	-1.397297	-1.545612	0.638028
O	0.931071	1.733474	-1.750935
N	-0.038013	-1.447368	0.683987
N	-0.482105	0.554576	-0.421274
C	-3.287200	-2.904700	0.900701
C	-4.262334	-3.466869	1.887039
C	-4.352623	-2.028273	1.486410
C	-1.867071	-2.707011	1.318021
C	0.374345	-0.394026	0.094267
C	1.840717	-0.193689	0.053027
C	2.705278	-0.992963	-0.698711
C	2.382019	0.811107	0.829882
C	-0.179335	1.563183	-1.287326
C	-1.360885	2.426990	-1.680636
C	4.074838	-0.776387	-0.644095
C	2.166608	-2.090860	-1.570285
C	-2.429627	2.555278	-0.631158
C	3.746528	1.026292	0.876744
C	4.600667	0.233485	0.145742
C	-3.564105	1.747264	-0.659042
C	-2.274182	3.460073	0.417356
C	-4.520464	1.833952	0.345445
C	-3.231718	3.554343	1.416032
C	-4.356332	2.738670	1.384366
H	-3.421350	-3.206426	-0.132604
H	-3.902416	-3.697186	2.881968
H	-5.011135	-4.152532	1.514026
H	-4.051366	-1.279810	2.209175
H	-5.166995	-1.723951	0.842087
H	-1.253302	-3.568400	1.042095
H	-1.790465	-2.564941	2.401125
H	-1.451172	0.459678	-0.142705
H	-1.775817	1.987387	-2.593148
H	-0.963900	3.404191	-1.956214
H	4.758828	-1.384800	-1.217272
H	5.667785	0.404320	0.187721
H	-3.700231	1.043888	-1.472292
H	-1.396610	4.094724	0.451137
H	-5.395308	1.197488	0.310720
H	-3.100026	4.264557	2.221970
H	-5.101074	2.810304	2.166188

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	1.332170
F2	C21	1.337750
F3	C21	1.339348
F4	C21	1.335128
F5	C23	1.329880
O6	C13	1.425456
O6	N8	1.363604
O7	C18	1.215292
N8	C14	1.275672
N9	C18	1.363453
N9	C14	1.378091
N9	H37	1.012767
C10	C12	1.498768
C10	C13	1.493320
C10	H30	1.084783
C10	C11	1.496590
C11	C12	1.496066
C11	H32	1.081654
C11	H31	1.082807
C12	H33	1.083209
C12	H34	1.082112
C13	H36	1.095065
C13	H35	1.093087
C14	C15	1.480568
C15	C16	1.396930
C15	C17	1.380625
C16	C20	1.387654
C16	C21	1.501727
C17	C23	1.382167
C18	C19	1.515558
C19	H39	1.090166
C19	C22	1.503353
C19	H38	1.094576
C20	C24	1.385706
C20	H40	1.080065
C22	C25	1.393092
C22	C26	1.393628
C23	C24	1.375667
C24	H41	1.081521
C25	C27	1.389652
C25	H42	1.083810
C26	H43	1.083538
C26	C28	1.386764
C27	C29	1.387376
C27	H44	1.082425
C28	H45	1.082258
C28	C29	1.389634
C29	H46	1.082136

Solvation input


CPCM Dielectric	-0.03494988Eh
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	-1531.65996904	Eh
Nuclear Repulsion	2919.18327267	Eh
Electronic Energy	-4450.84324171	Eh
One Electron Energy	-7908.65242082	Eh
Two Electron Energy	3457.80917912	Eh
Potential Energy	-3057.45843316	Eh
Kinetic Energy	1525.79846412	Eh
Virial Ratio	2.00384160
Dispersion correction	-0.023705193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.82296	44.43138	-1.39158
y	1.87882	-1.94022	-0.06141
z	10.46217	-9.88368	0.57849
μ [Debye]			3.83374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65996904	Eh
Final Single Point Energy	-1531.68367423
CPCM Dielectric	-0.03494988	Eh
Nuclear Repulsion	2919.18327267	Eh
Dispersion correction	-0.023705193	Eh

Report data

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