cyflufenamid_CONF264_gas

Title:	cyflufenamid_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402403
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_CONF264_gas
F	2.756284	-2.028241	-1.187903
F	1.547301	2.433688	2.518122
F	0.628441	2.561617	0.583992
F	0.090804	0.973253	1.931264
F	5.285150	-1.238991	-0.816093
O	-1.027717	-2.242724	0.187562
O	1.182960	1.024024	-2.201221
N	0.251609	-1.869813	0.482812
N	-0.310775	-0.045409	-0.868568
C	-2.807694	-3.723460	0.573560
C	-3.799375	-4.196434	1.592148
C	-3.987804	-2.871514	0.924717
C	-1.444105	-3.306873	1.025612
C	0.566890	-0.785279	-0.100362
C	1.938727	-0.274320	0.135295
C	2.218124	0.859230	0.904974
C	2.992555	-0.966927	-0.429351
C	0.044419	0.842666	-1.850071
C	-1.129277	1.560935	-2.505858
C	3.531775	1.260121	1.094611
C	1.117349	1.699033	1.488820
C	-2.386516	1.630168	-1.686073
C	4.301422	-0.555663	-0.241558
C	4.577643	0.553832	0.523930
C	-2.525719	2.596254	-0.692296
C	-3.410531	0.703800	-1.862450
C	-3.656105	2.631511	0.107266
C	-4.542105	0.733148	-1.058470
C	-4.666482	1.696251	-0.069792
H	-2.837253	-4.216200	-0.392422
H	-3.499881	-4.206480	2.632875
H	-4.457735	-5.010604	1.320936
H	-3.812880	-1.973237	1.503664
H	-4.778624	-2.771991	0.193116
H	-0.733438	-4.136342	0.958099
H	-1.469932	-2.977223	2.071023
H	-1.292517	-0.229090	-0.713682
H	-1.318654	1.052122	-3.455736
H	-0.772312	2.558313	-2.765514
H	3.760219	2.129166	1.693587
H	5.603352	0.863378	0.668807
H	-1.740290	3.325404	-0.540416
H	-3.323791	-0.050141	-2.636478
H	-3.746711	3.388866	0.874709
H	-5.326960	0.003628	-1.208593
H	-5.547873	1.722630	0.556984

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	1.325750
F2	C21	1.335679
F3	C21	1.342310
F4	C21	1.332782
F5	C23	1.328438
O6	N8	1.364885
O6	C13	1.417081
O7	C18	1.205186
N8	C14	1.271105
N9	C18	1.370470
N9	C14	1.381247
N9	H37	1.010715
C10	C13	1.495751
C10	H30	1.084798
C10	C12	1.497258
C10	C11	1.498218
C11	H31	1.083010
C11	H32	1.081604
C11	C12	1.495454
C12	H34	1.081915
C12	H33	1.082903
C13	H36	1.096458
C13	H35	1.094360
C14	C15	1.482751
C15	C17	1.381696
C15	C16	1.398358
C16	C20	1.386490
C16	C21	1.502615
C17	C23	1.384752
C18	C19	1.524313
C19	H39	1.090692
C19	C22	1.502495
C19	H38	1.094085
C20	H40	1.079907
C20	C24	1.385049
C22	C25	1.392944
C22	C26	1.392075
C23	C24	1.375954
C24	H41	1.081151
C25	H42	1.082417
C25	C27	1.385032
C26	H43	1.084007
C26	C28	1.388418
C27	H44	1.082019
C27	C29	1.388136
C28	H45	1.082004
C28	C29	1.385829
C29	H46	1.081848

Total SCF energy

	Value	Units
Total Energy	-1531.64581749	Eh
Nuclear Repulsion	2957.18697658	Eh
Electronic Energy	-4488.83279408	Eh
One Electron Energy	-7983.47310837	Eh
Two Electron Energy	3494.64031429	Eh
Potential Energy	-3057.47661051	Eh
Kinetic Energy	1525.83079301	Eh
Virial Ratio	2.00381105
Dispersion correction	-0.024746964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.79861	41.52871	-1.26989
y	-12.28229	12.38697	0.10468
z	-1.99185	2.41044	0.41859
μ [Debye]			3.40905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64581749	Eh
Final Single Point Energy	-1531.67056446
Nuclear Repulsion	2957.18697658	Eh
Dispersion correction	-0.024746964	Eh

Report data

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