cyflufenamid_CONF183_gas

Title:	cyflufenamid_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402426
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_CONF183_gas
F	1.900905	-0.447526	2.368588
F	0.233483	-1.207800	-2.401978
F	0.911180	0.810693	-2.707766
F	2.003476	-0.825518	-3.557029
F	4.544320	-0.661411	2.102148
O	-1.753796	-1.306998	0.959489
O	1.065144	2.238039	0.161869
N	-0.407242	-1.444536	0.801383
N	-0.583041	0.705586	-0.115922
C	-1.974710	-2.175813	3.217536
C	-1.896061	-3.388189	4.097497
C	-0.658784	-2.611204	3.780174
C	-2.266029	-2.359688	1.758936
C	0.123305	-0.414634	0.281115
C	1.585535	-0.481920	0.042863
C	2.167148	-0.530604	-1.229282
C	2.413607	-0.525219	1.148175
C	-0.054937	1.968444	-0.192161
C	-0.975533	3.018942	-0.798377
C	3.543734	-0.630961	-1.357910
C	1.325555	-0.443885	-2.471408
C	-2.421673	2.640357	-0.932794
C	3.787738	-0.626453	1.010870
C	4.359210	-0.682513	-0.238884
C	-2.880297	1.967756	-2.063559
C	-3.322049	2.914453	0.092776
C	-4.207162	1.577849	-2.165512
C	-4.649495	2.527275	-0.007261
C	-5.094944	1.857058	-1.136991
H	-2.420347	-1.289906	3.658029
H	-2.018934	-4.361631	3.637896
H	-2.311441	-3.323240	5.094205
H	0.060360	-3.046078	3.099439
H	-0.215875	-2.005147	4.558862
H	-3.342207	-2.346568	1.575713
H	-1.875341	-3.319606	1.404183
H	-1.577756	0.588518	-0.245411
H	-0.550803	3.254957	-1.778174
H	-0.859991	3.922345	-0.197921
H	4.003094	-0.677948	-2.333776
H	5.432897	-0.764139	-0.335666
H	-2.188939	1.742012	-2.867181
H	-2.979155	3.435507	0.978786
H	-4.547510	1.055402	-3.049720
H	-5.336783	2.749730	0.798189
H	-6.130655	1.554631	-1.215957

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	1.326012
F2	C21	1.334544
F3	C21	1.342214
F4	C21	1.335587
F5	C23	1.328355
O6	C13	1.417623
O6	N8	1.362763
O7	C18	1.205239
N8	C14	1.269983
N9	C18	1.370955
N9	C14	1.382554
N9	H37	1.009916
C10	C12	1.495924
C10	C13	1.498730
C10	C11	1.500124
C10	H30	1.085107
C11	C12	1.495077
C11	H31	1.083476
C11	H32	1.081751
C12	H33	1.081519
C12	H34	1.081586
C13	H36	1.095413
C13	H35	1.091743
C14	C15	1.483040
C15	C16	1.399642
C15	C17	1.381772
C16	C21	1.502889
C16	C20	1.386220
C17	C23	1.384679
C18	C19	1.522676
C19	H39	1.090887
C19	C22	1.500905
C19	H38	1.093664
C20	C24	1.385597
C20	H40	1.079599
C22	C25	1.393326
C22	C26	1.391977
C23	C24	1.375357
C24	H41	1.081126
C25	H42	1.083856
C25	C27	1.386720
C26	H43	1.083553
C26	C28	1.386372
C27	C29	1.387072
C27	H44	1.081948
C28	H45	1.081943
C28	C29	1.387049
C29	H46	1.081848

Total SCF energy

	Value	Units
Total Energy	-1531.64626326	Eh
Nuclear Repulsion	2949.28350147	Eh
Electronic Energy	-4480.92976473	Eh
One Electron Energy	-7967.83868039	Eh
Two Electron Energy	3486.90891566	Eh
Potential Energy	-3057.48320465	Eh
Kinetic Energy	1525.83694139	Eh
Virial Ratio	2.00380730
Dispersion correction	-0.024272223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.02097	32.97753	-1.04345
y	-0.50402	0.43680	-0.06722
z	16.04346	-16.31352	-0.27005
μ [Debye]			2.74494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64626326	Eh
Final Single Point Energy	-1531.67053548
Nuclear Repulsion	2949.28350147	Eh
Dispersion correction	-0.024272223	Eh

Report data

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