Fluxametamide_CONF28_gas

Title:	Fluxametamide_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348409
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_CONF28_gas
Cl	5.833231	-0.413017	-3.022805
Cl	4.578445	3.923138	-0.130132
F	3.410287	-0.030321	2.947987
F	2.292384	-1.869335	2.955719
F	4.215969	-1.791760	1.994621
O	2.146892	-1.932332	0.234224
O	-6.271233	-1.644444	0.416718
O	-9.103603	1.964340	-0.967206
N	0.814923	-2.066576	0.002446
N	-6.027641	0.447969	-0.407191
N	-7.742859	1.835988	-0.973936
C	2.430651	-0.701548	0.900532
C	1.054989	-0.051952	1.119813
C	3.378951	0.130773	0.058626
C	0.174670	-1.072166	0.464534
C	3.100578	-1.107753	2.218777
C	-1.277880	-0.979541	0.344758
C	3.538936	1.485316	0.326523
C	4.094423	-0.460793	-0.973440
C	-2.012331	-2.041409	-0.183971
C	-1.950681	0.163178	0.757494
C	-3.391962	-2.000546	-0.298747
C	4.950750	0.317882	-1.735293
C	4.398145	2.239003	-0.454183
C	-4.054663	-0.832312	0.111207
C	-3.327595	0.232421	0.630049
C	5.114953	1.670631	-1.493357
C	-4.114488	-3.189480	-0.861664
C	-5.544481	-0.746095	0.062142
C	-7.377146	0.732353	-0.475447
C	-9.465224	3.208572	-1.513015
H	0.977581	0.919387	0.629447
H	0.790651	0.092474	2.169498
H	2.997942	1.967555	1.129217
H	3.983032	-1.511078	-1.197584
H	-1.484297	-2.928793	-0.508319
H	-1.415544	1.003493	1.180313
H	-3.840398	1.120342	0.978880
H	5.781448	2.266738	-2.099943
H	-3.405517	-3.892069	-1.295892
H	-4.823894	-2.909674	-1.639417
H	-4.679600	-3.709114	-0.090242
H	-5.394253	1.128679	-0.796331
H	-8.044938	-0.028719	-0.085109
H	-9.140439	3.310746	-2.551877
H	-9.060647	4.043572	-0.934833
H	-10.552452	3.248538	-1.477234

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	1.723564
Cl2	C24	1.724479
F3	C16	1.337358
F4	C16	1.332767
F5	C16	1.327482
O6	N9	1.358633
O6	C12	1.428046
O7	C29	1.208687
O8	N11	1.366801
O8	C31	1.405984
N9	C15	1.269764
N10	H43	1.007957
N10	C30	1.380832
N10	C29	1.370951
N11	C30	1.265009
C12	C13	1.537044
C12	C16	1.533484
C12	C14	1.516851
C13	H32	1.090848
C13	H33	1.092049
C13	C15	1.498395
C14	C18	1.390018
C14	C19	1.388168
C15	C17	1.460420
C17	C21	1.388819
C17	C20	1.395183
C18	H34	1.081456
C18	C24	1.384119
C19	H35	1.079698
C19	C23	1.385659
C20	C22	1.385000
C20	H36	1.082346
C21	H37	1.082255
C21	C26	1.384532
C22	C28	1.500828
C22	C25	1.404281
C23	C27	1.383989
C24	C27	1.384465
C25	C29	1.493117
C25	C26	1.389777
C26	H38	1.083076
C27	H39	1.080512
C28	H40	1.088497
C28	H41	1.089242
C28	H42	1.088330
C30	H44	1.085145
C31	H46	1.093253
C31	H45	1.093233
C31	H47	1.088551

Total SCF energy

	Value	Units
Total Energy	-2381.72196610	Eh
Nuclear Repulsion	3231.26516167	Eh
Electronic Energy	-5612.98712777	Eh
One Electron Energy	-9697.72591880	Eh
Two Electron Energy	4084.73879103	Eh
Potential Energy	-4756.52815830	Eh
Kinetic Energy	2374.80619220	Eh
Virial Ratio	2.00291214
Dispersion correction	-0.022963775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.68222	67.41551	-0.26671
y	2.56073	-1.08928	1.47145
z	-9.18550	8.90521	-0.28029
μ [Debye]			3.86726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.7219661	Eh
Final Single Point Energy	-2381.74492987
Nuclear Repulsion	3231.26516167	Eh
Dispersion correction	-0.022963775	Eh

Report data

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