Fluxametamide_CONF35_gas

Title:	Fluxametamide_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348407
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_CONF35_gas
Cl	5.286440	1.582397	-3.119605
Cl	4.928371	3.057718	2.023887
F	3.741369	-1.848685	2.144076
F	2.534855	-3.355378	1.192753
F	4.318103	-2.638652	0.221882
O	2.008456	-1.750667	-0.949860
O	-6.116214	-0.567532	1.575643
O	-9.219630	1.329563	-1.576400
N	0.655263	-1.660175	-1.053013
N	-6.075685	0.294700	-0.516279
N	-7.865004	1.158740	-1.623572
C	2.465627	-1.174737	0.273369
C	1.182589	-0.827473	1.042756
C	3.351310	0.023131	-0.015585
C	0.156937	-1.158816	0.001863
C	3.279221	-2.274705	0.963178
C	-1.280705	-0.943774	0.142633
C	3.686654	0.899356	1.010388
C	3.850715	0.229574	-1.293805
C	-1.795458	-0.421802	1.324681
C	-2.157631	-1.250760	-0.895803
C	-3.154955	-0.196601	1.513379
C	4.672431	1.320079	-1.530357
C	4.513784	1.976599	0.745785
C	-4.016970	-0.484087	0.449908
C	-3.506141	-1.011105	-0.736943
C	5.018501	2.204271	-0.523476
C	-3.629518	0.350168	2.828289
C	-5.488725	-0.270794	0.585651
C	-7.430920	0.546769	-0.604893
C	-9.644864	2.039416	-2.713909
H	1.145134	0.223882	1.329366
H	1.032391	-1.418299	1.949266
H	3.314298	0.758103	2.015658
H	3.601493	-0.440525	-2.102827
H	-1.124502	-0.177768	2.139758
H	-1.781085	-1.670784	-1.818035
H	-4.178947	-1.271131	-1.545120
H	5.662195	3.048933	-0.722032
H	-4.305967	1.194673	2.704817
H	-2.784525	0.686969	3.427098
H	-4.168955	-0.405070	3.397184
H	-5.500276	0.634315	-1.271296
H	-8.039061	0.194105	0.221794
H	-10.724597	2.141009	-2.619994
H	-9.418037	1.503982	-3.639681
H	-9.197834	3.035715	-2.766196

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	1.723812
Cl2	C24	1.724600
F3	C16	1.337757
F4	C16	1.332156
F5	C16	1.327122
O6	C12	1.427232
O6	N9	1.360133
O7	C29	1.209082
O8	N11	1.366169
O8	C31	1.406642
N9	C15	1.269824
N10	H43	1.008209
N10	C30	1.381323
N10	C29	1.370604
N11	C30	1.265166
C12	C13	1.535817
C12	C16	1.532221
C12	C14	1.517503
C13	H33	1.092426
C13	C15	1.498402
C13	H32	1.090365
C14	C18	1.390268
C14	C19	1.387757
C15	C17	1.460436
C17	C21	1.393409
C17	C20	1.390922
C18	C24	1.383695
C18	H34	1.081281
C19	C23	1.385776
C19	H35	1.079658
C20	C22	1.390883
C20	H36	1.083552
C21	C26	1.378822
C21	H37	1.081073
C22	C25	1.398817
C22	C28	1.501051
C23	C27	1.383969
C24	C27	1.384773
C25	C29	1.493313
C25	C26	1.395460
C26	H38	1.083250
C27	H39	1.080380
C28	H40	1.089044
C28	H41	1.089046
C28	H42	1.088585
C30	H44	1.085181
C31	H46	1.093249
C31	H45	1.088561
C31	H47	1.093244

Total SCF energy

	Value	Units
Total Energy	-2381.72213352	Eh
Nuclear Repulsion	3237.35941707	Eh
Electronic Energy	-5619.08155059	Eh
One Electron Energy	-9709.87491344	Eh
Two Electron Energy	4090.79336285	Eh
Potential Energy	-4756.52475242	Eh
Kinetic Energy	2374.80261889	Eh
Virial Ratio	2.00291372
Dispersion correction	-0.023028029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.35191	67.09174	-0.26017
y	8.56817	-7.60641	0.96176
z	-1.20921	1.25428	0.04507
μ [Debye]			2.53506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.72213352	Eh
Final Single Point Energy	-2381.74516155
Nuclear Repulsion	3237.35941707	Eh
Dispersion correction	-0.023028029	Eh

Report data

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