cyflufenamid_CONF118_water

Title:	cyflufenamid_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402222
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_CONF118_water
F	1.268480	0.814252	1.930990
F	1.731720	-2.827365	-1.903525
F	1.171657	-0.951118	-2.789366
F	3.154280	-1.731162	-3.074903
F	3.882844	1.125321	2.403938
O	-1.614748	-1.669688	0.070239
O	1.058296	1.948211	-1.412414
N	-0.255213	-1.620438	0.216498
N	-0.545563	0.531952	-0.644666
C	-2.252791	-2.495411	2.270055
C	-3.345714	-1.612044	2.789581
C	-3.399309	-3.088210	3.030623
C	-2.165833	-2.763630	0.798687
C	0.228808	-0.512874	-0.190062
C	1.697367	-0.357325	-0.049983
C	2.634938	-0.868812	-0.948651
C	2.150524	0.310348	1.068332
C	-0.112254	1.703004	-1.198731
C	-1.219016	2.665421	-1.576115
C	3.990127	-0.701536	-0.706114
C	2.175908	-1.595383	-2.178583
C	-2.426696	2.606917	-0.683945
C	3.502116	0.475261	1.307450
C	4.428915	-0.027104	0.423594
C	-3.574094	1.920950	-1.072014
C	-2.389530	3.199495	0.577168
C	-4.662606	1.821242	-0.213996
C	-3.475772	3.104300	1.433194
C	-4.615030	2.410858	1.040930
H	-1.302492	-2.449830	2.791464
H	-4.039430	-1.186004	2.074509
H	-3.119911	-0.965623	3.627743
H	-4.127408	-3.668020	2.476229
H	-3.209004	-3.455161	4.030593
H	-3.163201	-2.901711	0.377142
H	-1.585897	-3.667388	0.593512
H	-1.544229	0.412113	-0.528287
H	-1.496237	2.435460	-2.609542
H	-0.784024	3.665022	-1.581955
H	4.730044	-1.088496	-1.391350
H	5.485566	0.106320	0.611975
H	-3.615818	1.458750	-2.051263
H	-1.501244	3.735762	0.890074
H	-5.547019	1.283036	-0.529122
H	-3.433661	3.569804	2.409275
H	-5.461936	2.334719	1.710172

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	1.332704
F2	C21	1.338185
F3	C21	1.340393
F4	C21	1.333806
F5	C23	1.330345
O6	C13	1.425146
O6	N8	1.368266
O7	C18	1.214897
N8	C14	1.275251
N9	C18	1.366055
N9	C14	1.377671
N9	H37	1.012541
C10	C11	1.498241
C10	C12	1.498125
C10	C13	1.498141
C10	H30	1.084902
C11	H32	1.082295
C11	C12	1.496676
C11	H31	1.083550
C12	H33	1.083356
C12	H34	1.082039
C13	H36	1.093253
C13	H35	1.091563
C14	C15	1.483403
C15	C16	1.395802
C15	C17	1.379046
C16	C20	1.386846
C16	C21	1.500449
C17	C23	1.382452
C18	C19	1.514459
C19	H38	1.094397
C19	H39	1.090163
C19	C22	1.502625
C20	C24	1.386951
C20	H40	1.080168
C22	C26	1.393892
C22	C25	1.392002
C23	C24	1.375692
C24	H41	1.081573
C25	H42	1.083650
C25	C27	1.389602
C26	C28	1.386277
C26	H43	1.083764
C27	H44	1.082200
C27	C29	1.387354
C28	H45	1.082221
C28	C29	1.390195
C29	H46	1.082096

Solvation input


CPCM Dielectric	-0.03515295Eh
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	-1531.66002472	Eh
Nuclear Repulsion	2934.24751860	Eh
Electronic Energy	-4465.90754332	Eh
One Electron Energy	-7938.90503593	Eh
Two Electron Energy	3472.99749261	Eh
Potential Energy	-3057.43933705	Eh
Kinetic Energy	1525.77931233	Eh
Virial Ratio	2.00385424
Dispersion correction	-0.023763580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.16023	40.82895	-1.33128
y	3.07452	-3.05604	0.01848
z	15.49784	-14.96583	0.53200
μ [Debye]			3.64434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66002472	Eh
Final Single Point Energy	-1531.6837883
CPCM Dielectric	-0.03515295	Eh
Nuclear Repulsion	2934.2475186	Eh
Dispersion correction	-0.023763580	Eh

Report data

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