cyflufenamid_CONF360_water

Title:	cyflufenamid_CONF360_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402146
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_CONF360_water
F	1.712759	1.188318	1.931232
F	1.329202	-2.032266	-3.007099
F	1.192087	-3.138035	-1.172837
F	-0.301476	-1.667406	-1.660107
F	4.039750	1.991597	0.884499
O	-0.954377	-2.134648	2.177167
O	-0.398762	1.478806	-0.849863
N	0.202321	-1.820943	1.522201
N	-0.993442	0.082335	0.841060
C	-0.835779	-4.533609	1.790906
C	-1.451287	-5.840189	2.186775
C	-2.132697	-4.965620	1.180325
C	-0.834941	-3.417244	2.788350
C	0.118584	-0.733096	0.865024
C	1.365426	-0.318209	0.175706
C	1.821912	-0.874734	-1.019235
C	2.136377	0.645002	0.790837
C	-1.195469	1.145085	0.002431
C	-2.514154	1.849969	0.220233
C	3.029920	-0.460723	-1.561367
C	1.011531	-1.927271	-1.715341
C	-2.541693	3.203752	-0.424400
C	3.336973	1.059804	0.246553
C	3.791638	0.511702	-0.931032
C	-3.226704	3.418916	-1.614894
C	-1.853905	4.266774	0.157015
C	-3.229166	4.673080	-2.213417
C	-1.851406	5.518853	-0.438970
C	-2.540903	5.725758	-1.627683
H	0.040483	-4.589699	1.154260
H	-1.889581	-5.914885	3.174723
H	-0.974403	-6.748504	1.842907
H	-3.034388	-4.448162	1.485307
H	-2.126997	-5.276196	0.143650
H	0.063928	-3.442890	3.410853
H	-1.701308	-3.490078	3.447999
H	-1.741005	-0.146413	1.484838
H	-2.717272	1.922561	1.291606
H	-3.297994	1.208634	-0.195001
H	3.397812	-0.881698	-2.485908
H	4.731062	0.840270	-1.354421
H	-3.766090	2.601033	-2.077470
H	-1.316402	4.113051	1.085612
H	-3.768887	4.826015	-3.139048
H	-1.311586	6.334688	0.024110
H	-2.541310	6.702612	-2.093548

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	1.332346
F2	C21	1.334383
F3	C21	1.338977
F4	C21	1.339615
F5	C23	1.330078
O6	C13	1.425785
O6	N8	1.365775
O7	C18	1.213473
N8	C14	1.273697
N9	C18	1.368777
N9	H37	1.012732
N9	C14	1.379168
C10	H30	1.084573
C10	C13	1.497052
C10	C12	1.497144
C10	C11	1.497569
C11	H32	1.081989
C11	C12	1.497375
C11	H31	1.083385
C12	H33	1.083431
C12	H34	1.082213
C13	H35	1.093679
C13	H36	1.091345
C14	C15	1.483882
C15	C16	1.394985
C15	C17	1.378596
C16	C20	1.387298
C16	C21	1.499705
C17	C23	1.381932
C18	C19	1.511036
C19	H38	1.092871
C19	H39	1.094594
C19	C22	1.499679
C20	C24	1.386776
C20	H40	1.080435
C22	C25	1.390256
C22	C26	1.393238
C23	C24	1.376170
C24	H41	1.081542
C25	C27	1.389663
C25	H42	1.083442
C26	C28	1.386689
C26	H43	1.083897
C27	C29	1.387415
C27	H44	1.082350
C28	H45	1.082329
C28	C29	1.389696
C29	H46	1.082254

Solvation input


CPCM Dielectric	-0.04152234Eh
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	-1531.66066008	Eh
Nuclear Repulsion	2879.17648940	Eh
Electronic Energy	-4410.83714948	Eh
One Electron Energy	-7829.30101745	Eh
Two Electron Energy	3418.46386797	Eh
Potential Energy	-3057.45393574	Eh
Kinetic Energy	1525.79327566	Eh
Virial Ratio	2.00384546
Dispersion correction	-0.022068568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.15545	27.24336	-0.91209
y	-2.53388	2.18408	-0.34979
z	9.85390	-9.01607	0.83783
μ [Debye]			3.27115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66066008	Eh
Final Single Point Energy	-1531.68272864
CPCM Dielectric	-0.04152234	Eh
Nuclear Repulsion	2879.1764894	Eh
Dispersion correction	-0.022068568	Eh

Report data

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