furametpyr_CONF12_octanol

Title:	furametpyr_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422378
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
furametpyr_CONF12_octanol
Cl	2.887437	-0.448230	-2.439790
O	-3.302155	1.479893	1.263841
O	0.553130	-0.449380	1.648851
N	0.247822	-0.519021	-0.584400
N	4.467642	0.295014	-0.464580
N	4.541614	0.547282	0.844864
C	-4.250773	0.523140	0.794739
C	-3.413768	-0.457881	0.021307
C	-1.962378	1.172276	0.893233
C	-2.080281	-0.095749	0.096830
C	-5.269899	1.226308	-0.093646
C	-4.932586	-0.139162	1.986586
C	-1.120621	-0.853972	-0.566196
C	-3.833817	-1.557126	-0.706541
C	-1.358452	2.334192	0.123170
C	-1.535687	-1.961772	-1.302420
C	-2.877137	-2.307210	-1.377070
C	1.015050	-0.358948	0.522474
C	2.436159	-0.049948	0.315094
C	3.338635	0.344343	1.337224
C	3.232566	-0.059981	-0.818404
C	3.083356	0.551267	2.786869
C	5.632152	0.406597	-1.311992
H	-1.376107	1.005036	1.802749
H	-4.787350	1.706925	-0.946005
H	-5.811353	1.990578	0.467153
H	-6.005619	0.519770	-0.480523
H	-4.207563	-0.639279	2.630586
H	-5.656112	-0.885944	1.655538
H	-5.470542	0.597918	2.586008
H	-4.880871	-1.827993	-0.765434
H	-1.892045	2.513680	-0.811569
H	-1.394931	3.246373	0.720411
H	-0.311932	2.147419	-0.117192
H	-0.796338	-2.560436	-1.820427
H	-3.172231	-3.171679	-1.957118
H	0.692352	-0.554003	-1.487586
H	2.298882	1.288411	2.955587
H	2.770514	-0.370131	3.276170
H	3.992871	0.903736	3.271364
H	6.461322	0.729371	-0.691200
H	5.880074	-0.553853	-1.760321
H	5.472321	1.142659	-2.097673

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	C21	1.702570
O2	C7	1.426643
O2	C9	1.423721
O3	C18	1.220767
N4	C18	1.356257
N4	C13	1.408957
N4	H37	1.007261
N5	N6	1.335573
N5	C23	1.444521
N5	C21	1.332901
N6	C20	1.315584
C7	C11	1.523906
C7	C8	1.503721
C7	C12	1.524471
C8	C10	1.383846
C8	C14	1.383670
C9	C15	1.519135
C9	H24	1.094944
C9	C10	1.502014
C10	C13	1.391206
C11	H27	1.090942
C11	H25	1.091037
C11	H26	1.091685
C12	H28	1.091106
C12	H29	1.091222
C12	H30	1.091783
C13	C16	1.393387
C14	H31	1.083125
C14	C17	1.388334
C15	H34	1.089891
C15	H33	1.090918
C15	H32	1.091180
C16	C17	1.387223
C16	H35	1.083221
C17	H36	1.082055
C18	C19	1.469026
C19	C20	1.419394
C19	C21	1.385346
C20	C22	1.486424
C22	H38	1.089608
C22	H40	1.089122
C22	H39	1.089156
C23	H43	1.088406
C23	H41	1.084937
C23	H42	1.088544

Solvation input


CPCM Dielectric	-0.02718198Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1434.88950020	Eh
Nuclear Repulsion	2108.53863566	Eh
Electronic Energy	-3543.42813586	Eh
One Electron Energy	-6151.96367798	Eh
Two Electron Energy	2608.53554212	Eh
Potential Energy	-2864.89070275	Eh
Kinetic Energy	1430.00120255	Eh
Virial Ratio	2.00341839
Dispersion correction	-0.022529619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.08089	22.08675	1.00586
y	7.55765	-8.06731	-0.50966
z	9.55003	-12.23735	-2.68733
μ [Debye]			7.40759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1434.8895002	Eh
Final Single Point Energy	-1434.91202982
CPCM Dielectric	-0.02718198	Eh
Nuclear Repulsion	2108.53863566	Eh
Dispersion correction	-0.022529619	Eh

Report data

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