napropamide_CONF3_gas

Title:	napropamide_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379281
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
napropamide_CONF3_gas
O	-0.118230	-1.267342	0.625118
O	-3.154942	0.303591	1.240695
N	-2.330279	0.099610	-0.843692
C	-1.464185	-1.326126	1.046466
C	-2.382045	-0.233288	0.466514
C	-3.093467	1.270027	-1.261635
C	-1.567050	-0.563708	-1.886475
C	0.627758	-0.174134	0.897834
C	1.928895	-0.182417	0.315761
C	-1.977970	-2.722513	0.744151
C	2.778030	0.930867	0.535043
C	-2.346189	2.565000	-0.981470
C	-2.436602	-1.393950	-2.821819
C	0.216328	0.881432	1.670566
C	2.398321	-1.260123	-0.468508
C	2.324834	2.011649	1.326481
C	1.079270	1.976427	1.878156
C	4.065692	0.928872	-0.045983
C	3.652639	-1.230721	-1.014250
C	4.495351	-0.124380	-0.803306
H	-1.517911	-1.171391	2.129562
H	-3.289166	1.176427	-2.330628
H	-4.061349	1.273114	-0.763651
H	-1.032224	0.200715	-2.457292
H	-0.798122	-1.191545	-1.451074
H	-1.391146	-3.465332	1.283636
H	-1.933453	-2.962241	-0.317738
H	-3.013589	-2.810756	1.069713
H	-2.190951	2.701625	0.087249
H	-1.370433	2.575312	-1.468489
H	-2.914032	3.419576	-1.350765
H	-2.954404	-2.185873	-2.280502
H	-3.191965	-0.793107	-3.328162
H	-1.819815	-1.858975	-3.591150
H	-0.763027	0.907845	2.126749
H	1.764389	-2.120179	-0.630865
H	2.978080	2.859486	1.488720
H	0.730447	2.799103	2.488095
H	4.712959	1.780947	0.121862
H	4.001036	-2.064128	-1.609927
H	5.485340	-0.111950	-1.239915

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.351287
O1	C4	1.411589
O2	C5	1.218591
N3	C7	1.452551
N3	C5	1.352827
N3	C6	1.458427
C4	C10	1.518310
C4	H21	1.095411
C4	C5	1.540489
C6	H22	1.090782
C6	C12	1.521142
C6	H23	1.088482
C7	C13	1.523250
C7	H24	1.093715
C7	H25	1.083976
C8	C9	1.425425
C8	C14	1.371353
C9	C15	1.413113
C9	C11	1.417221
C10	H28	1.089167
C10	H26	1.089581
C10	H27	1.089523
C11	C18	1.412681
C11	C16	1.414161
C12	H30	1.090593
C12	H31	1.090470
C12	H29	1.088543
C13	H34	1.090204
C13	H33	1.089940
C13	H32	1.090085
C14	H35	1.080711
C14	C17	1.409531
C15	H36	1.080706
C15	C19	1.368215
C16	H37	1.082534
C16	C17	1.362724
C17	H38	1.081896
C18	H39	1.083124
C18	C20	1.366559
C19	H40	1.082025
C19	C20	1.406645
C20	H41	1.082063

Total SCF energy

	Value	Units
Total Energy	-865.74656222	Eh
Nuclear Repulsion	1599.80575609	Eh
Electronic Energy	-2465.55231831	Eh
One Electron Energy	-4352.28161221	Eh
Two Electron Energy	1886.72929390	Eh
Potential Energy	-1727.60273733	Eh
Kinetic Energy	861.85617511	Eh
Virial Ratio	2.00451396
Dispersion correction	-0.021019168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.99962	12.27357	0.27395
y	-1.07622	0.74460	-0.33161
z	-11.33667	10.26203	-1.07464
μ [Debye]			2.94220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74656222	Eh
Final Single Point Energy	-865.76758139
Nuclear Repulsion	1599.80575609	Eh
Dispersion correction	-0.021019168	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License