cyflufenamid_CONF11_gas

Title:	cyflufenamid_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402444
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_CONF11_gas
F	2.751220	0.913327	2.255856
F	1.459765	-1.413156	-3.036279
F	0.710356	-2.443155	-1.308825
F	0.010670	-0.461724	-1.767353
F	5.257513	0.918411	1.286810
O	-1.002826	-1.067795	2.105595
O	1.160051	2.464691	-0.196842
N	0.235793	-1.193950	1.531962
N	-0.223831	0.986920	0.843422
C	-2.072153	-2.925467	0.969851
C	-3.360360	-3.689377	0.930650
C	-3.272512	-2.334751	0.300525
C	-1.600683	-2.342488	2.268396
C	0.587409	-0.123464	0.941004
C	1.940266	-0.129129	0.326400
C	2.203862	-0.661105	-0.936251
C	2.987138	0.392983	1.057988
C	0.064362	2.167596	0.206632
C	-1.135319	3.098676	0.088037
C	3.499061	-0.660833	-1.431139
C	1.094509	-1.246314	-1.761500
C	-2.415699	2.395316	-0.271344
C	4.276942	0.397596	0.557982
C	4.538810	-0.131142	-0.685683
C	-2.558898	1.817767	-1.531418
C	-3.455863	2.270279	0.642764
C	-3.713220	1.131490	-1.866789
C	-4.614700	1.580416	0.309500
C	-4.745209	1.009044	-0.945601
H	-1.281911	-3.277280	0.317339
H	-3.925929	-3.790107	1.849253
H	-3.417571	-4.558020	0.288529
H	-3.773510	-1.505906	0.786022
H	-3.268015	-2.263018	-0.778733
H	-0.900506	-3.015463	2.772019
H	-2.445076	-2.168605	2.939740
H	-1.177464	0.828356	1.139397
H	-0.876203	3.851234	-0.656684
H	-1.245417	3.627756	1.039549
H	3.715844	-1.068643	-2.407001
H	5.550196	-0.123262	-1.067641
H	-1.757279	1.905640	-2.255054
H	-3.364242	2.720073	1.624678
H	-3.808368	0.689273	-2.849651
H	-5.416282	1.494669	1.031346
H	-5.646311	0.470664	-1.207711

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	1.327141
F2	C21	1.336529
F3	C21	1.336008
F4	C21	1.338029
F5	C23	1.328141
O6	N8	1.370820
O6	C13	1.417314
O7	C18	1.204820
N8	C14	1.272323
N9	C14	1.378617
N9	C18	1.372061
N9	H37	1.011019
C10	C13	1.499456
C10	C11	1.498190
C10	C12	1.495929
C10	H30	1.083525
C11	H31	1.083442
C11	C12	1.496592
C11	H32	1.081727
C12	H33	1.083370
C12	H34	1.081649
C13	H36	1.092675
C13	H35	1.093974
C14	C15	1.485931
C15	C17	1.379769
C15	C16	1.395267
C16	C20	1.386526
C16	C21	1.501389
C17	C23	1.383337
C18	C19	1.523223
C19	H38	1.089997
C19	C22	1.504408
C19	H39	1.094268
C20	H40	1.079634
C20	C24	1.384686
C22	C25	1.393505
C22	C26	1.390384
C23	C24	1.376532
C24	H41	1.081136
C25	H42	1.083496
C25	C27	1.384164
C26	C28	1.389201
C26	H43	1.083912
C27	H44	1.081955
C27	C29	1.388734
C28	H45	1.082103
C28	C29	1.385199
C29	H46	1.081915

Total SCF energy

	Value	Units
Total Energy	-1531.64638175	Eh
Nuclear Repulsion	2999.86187271	Eh
Electronic Energy	-4531.50825446	Eh
One Electron Energy	-8068.86848094	Eh
Two Electron Energy	3537.36022648	Eh
Potential Energy	-3057.48271790	Eh
Kinetic Energy	1525.83633615	Eh
Virial Ratio	2.00380778
Dispersion correction	-0.026365122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.03460	39.86658	-1.16802
y	-3.20761	3.04998	-0.15763
z	4.61962	-4.87588	-0.25627
μ [Debye]			3.06579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64638175	Eh
Final Single Point Energy	-1531.67274687
Nuclear Repulsion	2999.86187271	Eh
Dispersion correction	-0.026365122	Eh

Report data

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