cyflufenamid_CONF140_gas

Title:	cyflufenamid_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402437
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_CONF140_gas
F	2.611316	0.884895	-2.226113
F	0.069643	-0.618400	1.867029
F	0.774155	-2.583158	1.352015
F	1.584314	-1.566580	3.062101
F	5.168417	0.840122	-1.400965
O	-1.157192	-1.037187	-1.912456
O	1.164196	2.309692	0.526899
N	0.108115	-1.197626	-1.417401
N	-0.255579	0.981074	-0.657900
C	-2.746610	-2.825006	-1.476565
C	-2.680091	-2.689965	0.010178
C	-3.727537	-1.948614	-0.764184
C	-1.691740	-2.258376	-2.390324
C	0.514951	-0.152135	-0.817603
C	1.899848	-0.204314	-0.283157
C	2.229540	-0.780909	0.943291
C	2.909471	0.328773	-1.057554
C	0.070144	2.100516	0.067401
C	-1.076361	3.093814	0.205307
C	3.549986	-0.807308	1.364085
C	1.163799	-1.390325	1.806374
C	-2.436657	2.469082	0.355244
C	4.225748	0.307031	-0.631836
C	4.551705	-0.261164	0.578836
C	-3.415359	2.623561	-0.620307
C	-2.729540	1.698742	1.480030
C	-4.662564	2.028851	-0.476264
C	-3.970518	1.103105	1.625020
C	-4.942629	1.268450	0.646834
H	-3.138973	-3.765966	-1.850342
H	-1.875269	-2.115271	0.445834
H	-2.983466	-3.538765	0.609003
H	-3.622335	-0.874314	-0.847411
H	-4.754639	-2.283074	-0.696256
H	-2.129486	-2.047548	-3.370670
H	-0.878486	-2.974017	-2.530773
H	-1.208123	0.895174	-0.983774
H	-1.054185	3.747284	-0.672152
H	-0.838713	3.725189	1.062071
H	3.817206	-1.247916	2.312904
H	5.582655	-0.272861	0.904487
H	-3.205554	3.220358	-1.500290
H	-1.976755	1.561467	2.247410
H	-5.413604	2.162366	-1.243653
H	-4.179622	0.502482	2.500141
H	-5.911398	0.800293	0.759643

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	1.328043
F2	C21	1.340420
F3	C21	1.334584
F4	C21	1.335945
F5	C23	1.328296
O6	C13	1.416122
O6	N8	1.368145
O7	C18	1.204924
N8	C14	1.272134
N9	C18	1.373065
N9	C14	1.379632
N9	H37	1.010402
C10	H30	1.085847
C10	C13	1.506246
C10	C11	1.494345
C10	C12	1.495917
C11	H32	1.082169
C11	H31	1.080652
C11	C12	1.498793
C12	H33	1.082642
C12	H34	1.082320
C13	H35	1.094143
C13	H36	1.092360
C14	C15	1.485360
C15	C17	1.379569
C15	C16	1.394752
C16	C20	1.386125
C16	C21	1.500701
C17	C23	1.383580
C18	C19	1.523198
C19	H39	1.090484
C19	H38	1.094280
C19	C22	1.504386
C20	H40	1.079722
C20	C24	1.385038
C22	C26	1.394399
C22	C25	1.390475
C23	C24	1.376525
C24	H41	1.081223
C25	H42	1.083769
C25	C27	1.389226
C26	C28	1.384136
C26	H43	1.083698
C27	H44	1.082023
C27	C29	1.384917
C28	H45	1.081808
C28	C29	1.388952
C29	H46	1.081855

Total SCF energy

	Value	Units
Total Energy	-1531.64419283	Eh
Nuclear Repulsion	3004.22266621	Eh
Electronic Energy	-4535.86685904	Eh
One Electron Energy	-8077.60601639	Eh
Two Electron Energy	3541.73915735	Eh
Potential Energy	-3057.47089308	Eh
Kinetic Energy	1525.82670025	Eh
Virial Ratio	2.00381268
Dispersion correction	-0.027236871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.20264	40.10379	-1.09885
y	0.44635	-0.50510	-0.05875
z	-5.25358	5.25569	0.00211
μ [Debye]			2.79705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64419283	Eh
Final Single Point Energy	-1531.6714297
Nuclear Repulsion	3004.22266621	Eh
Dispersion correction	-0.027236871	Eh

Report data

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