Fluxametamide_CONF65_octanol

Title:	Fluxametamide_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348387
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_CONF65_octanol
Cl	4.539110	3.832379	-0.273143
Cl	5.849162	-0.565301	-3.052420
F	2.347080	-1.941277	2.943350
F	4.247563	-1.873453	1.941748
F	3.474089	-0.107757	2.905653
O	2.145370	-2.028425	0.237598
O	-6.249964	-1.733424	0.648052
O	-9.072030	1.451695	-1.627920
N	0.795431	-2.199249	0.100410
N	-6.028821	0.206740	-0.498599
N	-7.713070	1.387813	-1.464772
C	2.441040	-0.784088	0.876961
C	1.070470	-0.134425	1.114616
C	3.381137	0.032535	0.011247
C	0.171788	-1.195666	0.566628
C	3.136440	-1.178730	2.184754
C	-1.285832	-1.114749	0.514963
C	4.107315	-0.579323	-1.002443
C	3.523577	1.395648	0.245108
C	-1.929964	0.043627	0.934274
C	-2.049041	-2.183806	0.042700
C	-3.313467	0.189085	0.859076
C	4.379096	2.134718	-0.553570
C	4.954696	0.191509	-1.781792
C	-4.055719	-0.879775	0.349909
C	-3.420182	-2.064675	-0.022525
C	5.107015	1.551689	-1.577259
C	-3.937379	1.465172	1.347942
C	-5.540817	-0.849468	0.206386
C	-7.369949	0.401184	-0.748938
C	-9.400559	2.549343	-2.453570
H	0.953519	0.798411	0.562140
H	0.849903	0.086321	2.160233
H	4.012223	-1.636960	-1.201780
H	2.963287	1.891703	1.026503
H	-1.352854	0.868668	1.334206
H	-1.574433	-3.103522	-0.271348
H	-4.007330	-2.896615	-0.389736
H	5.768637	2.139729	-2.198423
H	-3.270053	1.969212	2.045504
H	-4.882101	1.296147	1.863117
H	-4.128762	2.164911	0.532035
H	-5.383465	0.866245	-0.913139
H	-8.056954	-0.315366	-0.310277
H	-10.485443	2.544800	-2.547618
H	-8.960385	2.458090	-3.450270
H	-9.089487	3.500735	-2.013558

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	1.728090
Cl2	C24	1.728388
F3	C16	1.334180
F4	C16	1.332774
F5	C16	1.334423
O6	N9	1.367603
O6	C12	1.429888
O7	C29	1.216280
O8	N11	1.370208
O8	C31	1.412254
N9	C15	1.270224
N10	C30	1.378079
N10	C29	1.360414
N10	H43	1.011570
N11	C30	1.266328
C12	C13	1.535254
C12	C16	1.532856
C12	C14	1.516613
C13	H32	1.090454
C13	H33	1.091189
C13	C15	1.494708
C14	C19	1.390344
C14	C18	1.388982
C15	C17	1.460778
C17	C21	1.395852
C17	C20	1.390166
C18	H34	1.080451
C18	C24	1.385504
C19	H35	1.081930
C19	C23	1.384205
C20	H36	1.083372
C20	C22	1.393159
C21	C26	1.377851
C21	H37	1.081553
C22	C25	1.397373
C22	C28	1.502216
C23	C27	1.384821
C24	C27	1.383880
C25	C29	1.492325
C25	C26	1.395207
C26	H38	1.082456
C27	H39	1.081378
C28	H42	1.091772
C28	H40	1.089024
C28	H41	1.089254
C30	H44	1.085285
C31	H47	1.093400
C31	H45	1.088962
C31	H46	1.093385

Solvation input


CPCM Dielectric	-0.04066745Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2381.75094989	Eh
Nuclear Repulsion	3238.84978311	Eh
Electronic Energy	-5620.60073299	Eh
One Electron Energy	-9712.53283403	Eh
Two Electron Energy	4091.93210104	Eh
Potential Energy	-4756.48508157	Eh
Kinetic Energy	2374.73413168	Eh
Virial Ratio	2.00295478
Dispersion correction	-0.023314404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.29712	66.89754	-0.39958
y	11.13459	-8.23421	2.90038
z	-6.35008	6.14262	-0.20746
μ [Debye]			7.46047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.75094989	Eh
Final Single Point Energy	-2381.77426429
CPCM Dielectric	-0.04066745	Eh
Nuclear Repulsion	3238.84978311	Eh
Dispersion correction	-0.023314404	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License