napropamide_CONF26_gas

Title:	napropamide_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379282
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_CONF26_gas
O	-0.354268	-0.429355	0.561357
O	-3.430898	-1.489283	0.329792
N	-2.780906	0.319996	-0.839393
C	-1.586363	-0.280373	1.246578
C	-2.680698	-0.542995	0.200499
C	-3.810286	0.048921	-1.835264
C	-1.965158	1.502723	-1.050590
C	0.767539	0.157964	1.023288
C	1.942419	-0.127884	0.266695
C	-1.688927	-1.237189	2.415551
C	3.164777	0.476465	0.650910
C	-3.471497	-1.084841	-2.791420
C	-0.992780	1.384599	-2.214239
C	0.833021	0.987340	2.114060
C	1.924700	-0.996353	-0.847291
C	3.198922	1.336007	1.773719
C	2.060245	1.575577	2.482007
C	4.326757	0.198508	-0.102300
C	3.069135	-1.244056	-1.554875
C	4.282910	-0.639782	-1.180689
H	-1.697193	0.749522	1.610712
H	-4.750030	-0.170321	-1.326544
H	-3.963658	0.973094	-2.395845
H	-2.639662	2.346936	-1.224663
H	-1.415632	1.753362	-0.146449
H	-2.637719	-1.105696	2.933160
H	-0.886851	-1.055247	3.130438
H	-1.631144	-2.270944	2.082178
H	-4.263613	-1.193521	-3.533218
H	-2.539056	-0.897716	-3.323610
H	-3.380686	-2.029885	-2.260749
H	-1.511061	1.240620	-3.162665
H	-0.402056	2.296785	-2.300029
H	-0.305410	0.553330	-2.069172
H	-0.038429	1.199920	2.717215
H	1.000880	-1.476896	-1.136757
H	4.136935	1.791472	2.064101
H	2.084117	2.225127	3.346974
H	5.260548	0.661448	0.192420
H	3.042343	-1.912620	-2.405011
H	5.182099	-0.843269	-1.747048

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	1.347878
O1	C4	1.417668
O2	C5	1.214487
N3	C7	1.452203
N3	C6	1.457691
N3	C5	1.355054
C4	C10	1.514105
C4	C5	1.536496
C4	H21	1.097980
C6	H22	1.090863
C6	H23	1.091728
C6	C12	1.521325
C7	H24	1.094510
C7	H25	1.087322
C7	C13	1.521036
C8	C9	1.426354
C8	C14	1.371837
C9	C11	1.416693
C9	C15	1.412628
C10	H27	1.089721
C10	H28	1.087716
C10	H26	1.088768
C11	C16	1.414453
C11	C18	1.412368
C12	H31	1.087643
C12	H29	1.090653
C12	H30	1.089811
C13	H32	1.090347
C13	H33	1.090137
C13	H34	1.088361
C14	C17	1.409782
C14	H35	1.080931
C15	C19	1.368124
C15	H36	1.080812
C16	H37	1.082422
C16	C17	1.362223
C17	H38	1.081967
C18	C20	1.366593
C18	H39	1.083115
C19	C20	1.406560
C19	H40	1.081863
C20	H41	1.081994

Total SCF energy

	Value	Units
Total Energy	-865.74590393	Eh
Nuclear Repulsion	1579.15521168	Eh
Electronic Energy	-2444.90111562	Eh
One Electron Energy	-4310.95071767	Eh
Two Electron Energy	1866.04960205	Eh
Potential Energy	-1727.60389816	Eh
Kinetic Energy	861.85799423	Eh
Virial Ratio	2.00451108
Dispersion correction	-0.020292396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.84402	11.18517	0.34115
y	3.00916	-1.85002	1.15913
z	-8.43896	8.15911	-0.27985
μ [Debye]			3.15253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74590393	Eh
Final Single Point Energy	-865.76619633
Nuclear Repulsion	1579.15521168	Eh
Dispersion correction	-0.020292396	Eh

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