cyflufenamid_CONF118_gas

Title:	cyflufenamid_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402443
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_CONF118_gas
F	1.263514	0.737181	1.950026
F	1.702634	-2.836894	-1.974838
F	1.112723	-0.939758	-2.798211
F	3.102269	-1.689001	-3.125287
F	3.892829	0.943009	2.452451
O	-1.650155	-1.663505	0.000496
O	1.072005	2.001739	-1.259765
N	-0.288976	-1.639124	0.141825
N	-0.558643	0.557637	-0.603580
C	-2.114643	-2.425585	2.256097
C	-3.030886	-1.402678	2.849893
C	-3.238863	-2.854443	3.148047
C	-2.192282	-2.710950	0.785936
C	0.203036	-0.519055	-0.204621
C	1.673365	-0.389497	-0.060240
C	2.595445	-0.903800	-0.969413
C	2.136364	0.234154	1.080355
C	-0.094698	1.753029	-1.089119
C	-1.192887	2.748926	-1.443334
C	3.953128	-0.783874	-0.714211
C	2.124428	-1.594467	-2.218834
C	-2.466869	2.599266	-0.661694
C	3.490386	0.347101	1.334627
C	4.404528	-0.159656	0.437798
C	-3.585386	1.988787	-1.219584
C	-2.528153	3.023959	0.663918
C	-4.738620	1.799276	-0.470127
C	-3.677639	2.838318	1.413368
C	-4.786406	2.222498	0.848296
H	-1.116029	-2.481996	2.675160
H	-3.734040	-0.904439	2.193243
H	-2.641881	-0.766532	3.633605
H	-4.089799	-3.352026	2.698709
H	-2.994141	-3.220408	4.136140
H	-3.233223	-2.790160	0.464175
H	-1.688879	-3.651117	0.542041
H	-1.555886	0.439016	-0.489854
H	-1.387022	2.637896	-2.514452
H	-0.764370	3.743573	-1.315329
H	4.680072	-1.170555	-1.412708
H	5.462291	-0.063461	0.640243
H	-3.555392	1.656542	-2.250770
H	-1.664031	3.498843	1.113689
H	-5.599857	1.323402	-0.920157
H	-3.709443	3.174499	2.441269
H	-5.684586	2.078276	1.434000

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	1.330876
F2	C21	1.334567
F3	C21	1.337112
F4	C21	1.336700
F5	C23	1.329134
O6	C13	1.417025
O6	N8	1.368713
O7	C18	1.205061
N8	C14	1.271478
N9	C18	1.371115
N9	C14	1.377893
N9	H37	1.010692
C10	C11	1.496140
C10	C12	1.497787
C10	C13	1.499611
C10	H30	1.084447
C11	H32	1.081763
C11	C12	1.496587
C11	H31	1.083447
C12	H33	1.083322
C12	H34	1.081733
C13	H36	1.093990
C13	H35	1.092411
C14	C15	1.483071
C15	C16	1.393318
C15	C17	1.379951
C16	C20	1.386655
C16	C21	1.503307
C17	C23	1.382312
C18	C19	1.524237
C19	H38	1.094217
C19	H39	1.090566
C19	C22	1.502128
C20	C24	1.385834
C20	H40	1.079754
C22	C26	1.393329
C22	C25	1.391045
C23	C24	1.377229
C24	H41	1.081249
C25	H42	1.083804
C25	C27	1.388362
C26	H43	1.083751
C26	C28	1.384722
C27	H44	1.081995
C27	C29	1.385511
C28	H45	1.081947
C28	C29	1.388490
C29	H46	1.081932

Total SCF energy

	Value	Units
Total Energy	-1531.64738582	Eh
Nuclear Repulsion	2944.65555960	Eh
Electronic Energy	-4476.30294542	Eh
One Electron Energy	-7958.57949760	Eh
Two Electron Energy	3482.27655218	Eh
Potential Energy	-3057.48427021	Eh
Kinetic Energy	1525.83688440	Eh
Virial Ratio	2.00380808
Dispersion correction	-0.024186208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.45885	40.32409	-1.13475
y	3.97066	-3.78431	0.18635
z	15.77046	-15.29173	0.47873
μ [Debye]			3.16612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64738582	Eh
Final Single Point Energy	-1531.67157203
Nuclear Repulsion	2944.6555596	Eh
Dispersion correction	-0.024186208	Eh

Report data

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