napropamide_CONF16_gas

Title:	napropamide_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379287
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_CONF16_gas
O	-0.048838	-0.813147	-1.152227
O	-2.952246	0.975468	-1.001205
N	-2.388092	-0.432224	0.662568
C	-1.396650	-0.746460	-1.588874
C	-2.315344	0.014410	-0.611590
C	-3.169158	0.348234	1.612164
C	-1.791896	-1.654751	1.172512
C	0.662267	0.268825	-0.764221
C	1.921745	-0.050539	-0.174309
C	-1.524870	-0.246521	-3.015494
C	2.750437	1.005219	0.281825
C	-2.360201	1.483459	2.221001
C	-2.769075	-2.822242	1.187764
C	0.270764	1.576673	-0.891806
C	2.368289	-1.383077	-0.024770
C	2.318138	2.343895	0.142414
C	1.110928	2.609856	-0.430145
C	3.994277	0.689539	0.872123
C	3.578166	-1.653674	0.553751
C	4.401530	-0.607631	1.007510
H	-1.708393	-1.796609	-1.583748
H	-4.058325	0.737598	1.118912
H	-3.514817	-0.329565	2.395005
H	-0.905022	-1.916103	0.603390
H	-1.433248	-1.452665	2.184566
H	-1.260502	0.801160	-3.131678
H	-2.550030	-0.364922	-3.361309
H	-0.878285	-0.838355	-3.662574
H	-2.049258	2.191276	1.454361
H	-2.955330	2.022978	2.958306
H	-1.463974	1.111879	2.718782
H	-3.099722	-3.072500	0.178940
H	-2.297353	-3.708012	1.613963
H	-3.657057	-2.602453	1.781108
H	-0.675894	1.849380	-1.331858
H	1.751607	-2.197308	-0.376952
H	2.954530	3.146618	0.492599
H	0.775152	3.632385	-0.540933
H	4.624567	1.499697	1.218060
H	3.906126	-2.679227	0.660549
H	5.357312	-0.833017	1.461808

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	1.351622
O1	C4	1.418346
O2	C5	1.216995
N3	C7	1.452606
N3	C5	1.352129
N3	C6	1.456335
C4	H21	1.095456
C4	C5	1.542078
C4	C10	1.517110
C6	H23	1.091665
C6	C12	1.521128
C6	H22	1.088816
C7	H25	1.092575
C7	C13	1.522546
C7	H24	1.085703
C8	C14	1.371138
C8	C9	1.426981
C9	C15	1.413301
C9	C11	1.417538
C10	H26	1.086750
C10	H27	1.088375
C10	H28	1.089519
C11	C16	1.413638
C11	C18	1.412531
C12	H29	1.088773
C12	H31	1.090450
C12	H30	1.090357
C13	H33	1.090301
C13	H34	1.090356
C13	H32	1.090726
C14	H35	1.078970
C14	C17	1.409423
C15	C19	1.368105
C15	H36	1.080417
C16	H37	1.082584
C16	C17	1.362320
C17	H38	1.081936
C18	H39	1.083187
C18	C20	1.366322
C19	C20	1.406425
C19	H40	1.081999
C20	H41	1.081991

Total SCF energy

	Value	Units
Total Energy	-865.74362393	Eh
Nuclear Repulsion	1600.99184534	Eh
Electronic Energy	-2466.73546927	Eh
One Electron Energy	-4354.83602923	Eh
Two Electron Energy	1888.10055997	Eh
Potential Energy	-1727.60109068	Eh
Kinetic Energy	861.85746675	Eh
Virial Ratio	2.00450905
Dispersion correction	-0.020829969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.52674	12.50388	-0.02286
y	-4.92460	4.02979	-0.89480
z	6.37413	-5.66310	0.71102
μ [Debye]			2.90561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74362393	Eh
Final Single Point Energy	-865.7644539
Nuclear Repulsion	1600.99184534	Eh
Dispersion correction	-0.020829969	Eh

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