Fluxametamide_CONF48_gas

Title:	Fluxametamide_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348403
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2F3N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Fluxametamide_CONF48_gas
Cl	5.023932	3.539174	-0.971640
Cl	5.690375	-1.407091	-2.930669
F	3.619288	0.469866	2.865837
F	2.389711	-1.243143	3.300463
F	4.254163	-1.494595	2.251872
O	2.008935	-1.808364	0.666113
O	-5.993089	0.964663	1.607480
O	-9.344499	0.601878	-1.807179
N	0.654092	-1.833552	0.539170
N	-6.160757	0.142416	-0.491496
N	-8.020801	0.261858	-1.799973
C	2.465143	-0.511113	1.051095
C	1.182409	0.317479	1.215446
C	3.431205	0.025437	0.012872
C	0.155406	-0.701937	0.827465
C	3.195632	-0.705104	2.386332
C	-1.282760	-0.450059	0.768072
C	4.035452	-0.840282	-0.888518
C	3.742014	1.379648	-0.009992
C	-2.166425	-1.427073	0.313884
C	-1.794445	0.773930	1.187016
C	-3.535138	-1.206729	0.243467
C	4.646361	1.856693	-0.943046
C	4.938795	-0.334632	-1.809295
C	-4.029556	0.039537	0.655902
C	-3.156049	1.003156	1.146779
C	5.257489	1.011733	-1.853216
C	-4.420181	-2.328168	-0.230486
C	-5.477754	0.414021	0.662810
C	-7.495652	0.453006	-0.665037
C	-9.864542	0.456421	-3.105793
H	1.156430	1.180250	0.548086
H	1.020427	0.688584	2.229679
H	3.805921	-1.895276	-0.886100
H	3.290188	2.072190	0.686864
H	-1.771490	-2.390031	0.015496
H	-1.140489	1.551046	1.560501
H	-3.552651	1.945951	1.498356
H	5.962076	1.392810	-2.578256
H	-4.650981	-2.250905	-1.295401
H	-5.365985	-2.370367	0.306328
H	-3.922266	-3.286005	-0.091737
H	-5.669880	-0.219284	-1.293652
H	-8.011273	0.846841	0.204643
H	-9.373898	1.121802	-3.820980
H	-10.917483	0.724143	-3.040173
H	-9.781718	-0.571397	-3.467793

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.724564
Cl2	C24	1.724100
F3	C16	1.337895
F4	C16	1.332152
F5	C16	1.327352
O6	C12	1.428005
O6	N9	1.361010
O7	C29	1.208792
O8	N11	1.366690
O8	C31	1.406414
N9	C15	1.269785
N10	H43	1.007592
N10	C30	1.381495
N10	C29	1.368461
N11	C30	1.265069
C12	C14	1.516268
C12	C16	1.534309
C12	C13	1.535898
C13	H32	1.091063
C13	H33	1.092074
C13	C15	1.498157
C14	C19	1.389609
C14	C18	1.388196
C15	C17	1.461264
C17	C20	1.393451
C17	C21	1.391217
C18	C24	1.385475
C18	H34	1.079677
C19	C23	1.384198
C19	H35	1.081374
C20	C22	1.388123
C20	H36	1.082727
C21	C26	1.381350
C21	H37	1.082155
C22	C25	1.402758
C22	C28	1.505177
C23	C27	1.384140
C24	C27	1.384266
C25	C29	1.495849
C25	C26	1.390157
C26	H38	1.081555
C27	H39	1.080438
C28	H42	1.088404
C28	H40	1.092375
C28	H41	1.088345
C30	H44	1.085041
C31	H45	1.093140
C31	H46	1.088424
C31	H47	1.092847

Total SCF energy

	Value	Units
Total Energy	-2381.72029607	Eh
Nuclear Repulsion	3230.70861573	Eh
Electronic Energy	-5612.42891181	Eh
One Electron Energy	-9696.55325525	Eh
Two Electron Energy	4084.12434344	Eh
Potential Energy	-4756.51495278	Eh
Kinetic Energy	2374.79465671	Eh
Virial Ratio	2.00291631
Dispersion correction	-0.023183297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.07247	69.70470	-0.36777
y	-2.09767	2.45306	0.35540
z	-11.53993	10.58244	-0.95749
μ [Debye]			2.75917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.72029607	Eh
Final Single Point Energy	-2381.74347937
Nuclear Repulsion	3230.70861573	Eh
Dispersion correction	-0.023183297	Eh

Report data

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