cyflufenamid_CONF132_gas

Title:	cyflufenamid_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402440
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_CONF132_gas
F	1.266457	0.701067	1.992615
F	1.125714	-0.839035	-2.793179
F	3.134657	-1.502503	-3.166185
F	1.786271	-2.752562	-2.060802
F	3.893276	0.859727	2.532734
O	-1.623509	-1.659734	-0.137683
O	1.089297	2.085910	-1.135491
N	-0.266861	-1.631703	0.037238
N	-0.542515	0.608591	-0.562841
C	-2.133068	-2.673864	2.007622
C	-3.101690	-1.760197	2.689585
C	-3.261455	-3.243350	2.811410
C	-2.166040	-2.794985	0.513496
C	0.221120	-0.486259	-0.220733
C	1.689098	-0.359082	-0.051363
C	2.618636	-0.841489	-0.970784
C	2.144499	0.221208	1.115200
C	-0.078245	1.826201	-0.989211
C	-1.176074	2.833007	-1.311487
C	3.974476	-0.737901	-0.698958
C	2.161669	-1.485839	-2.249994
C	-2.451870	2.659153	-0.537743
C	3.496775	0.313493	1.387772
C	4.417413	-0.163332	0.481381
C	-2.517687	3.047137	0.798741
C	-3.569547	2.067131	-1.116832
C	-3.670970	2.844730	1.537793
C	-4.726479	1.860283	-0.377632
C	-4.778816	2.247318	0.951661
H	-1.143405	-2.744615	2.445301
H	-3.808612	-1.216054	2.074947
H	-2.758043	-1.205995	3.552673
H	-4.081509	-3.713442	2.282210
H	-3.027192	-3.714436	3.756590
H	-3.196770	-2.854797	0.156377
H	-1.639450	-3.694772	0.181661
H	-1.540709	0.480785	-0.469748
H	-1.368738	2.756667	-2.385926
H	-0.747904	3.822869	-1.150527
H	4.706055	-1.099662	-1.406073
H	5.473596	-0.081927	0.697698
H	-1.654738	3.508088	1.264667
H	-3.536808	1.764540	-2.157079
H	-3.706510	3.152946	2.574288
H	-5.587256	1.399825	-0.844264
H	-5.679988	2.089868	1.529241

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	1.330819
F2	C21	1.336641
F3	C21	1.336559
F4	C21	1.334655
F5	C23	1.329106
O6	C13	1.416746
O6	N8	1.368166
O7	C18	1.204990
N8	C14	1.271502
N9	C18	1.371099
N9	C14	1.377996
N9	H37	1.010639
C10	C13	1.499390
C10	C11	1.496025
C10	C12	1.497881
C10	H30	1.084436
C11	H31	1.083333
C11	H32	1.081737
C11	C12	1.496699
C12	H33	1.083295
C12	H34	1.081742
C13	H35	1.092481
C13	H36	1.094088
C14	C15	1.483179
C15	C16	1.393590
C15	C17	1.380216
C16	C20	1.386695
C16	C21	1.503457
C17	C23	1.382556
C18	C19	1.524057
C19	H38	1.094242
C19	H39	1.090442
C19	C22	1.502185
C20	C24	1.385468
C20	H40	1.079857
C22	C25	1.393217
C22	C26	1.391056
C23	C24	1.377128
C24	H41	1.081176
C25	H42	1.083625
C25	C27	1.384640
C26	H43	1.083857
C26	C28	1.388414
C27	H44	1.081934
C27	C29	1.388443
C28	H45	1.081991
C28	C29	1.385480
C29	H46	1.081897

Total SCF energy

	Value	Units
Total Energy	-1531.64766901	Eh
Nuclear Repulsion	2938.22295716	Eh
Electronic Energy	-4469.87062617	Eh
One Electron Energy	-7945.72818203	Eh
Two Electron Energy	3475.85755586	Eh
Potential Energy	-3057.48577530	Eh
Kinetic Energy	1525.83810629	Eh
Virial Ratio	2.00380746
Dispersion correction	-0.023835302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.75627	40.60575	-1.15052
y	2.32336	-2.19432	0.12904
z	14.91789	-14.46427	0.45362
μ [Debye]			3.16054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64766901	Eh
Final Single Point Energy	-1531.67150431
Nuclear Repulsion	2938.22295716	Eh
Dispersion correction	-0.023835302	Eh

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