napropamide_CONF11_gas

Title:	napropamide_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379291
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_CONF11_gas
O	-0.158032	-1.051853	0.550555
O	-3.047266	-0.591203	-1.278970
N	-2.501019	0.730701	0.457793
C	-1.460849	-1.517398	0.249556
C	-2.403068	-0.411388	-0.261738
C	-3.391172	1.766232	-0.047709
C	-1.938559	0.968906	1.776773
C	0.673076	-0.552567	-0.390098
C	2.005860	-0.338438	0.071697
C	-1.459977	-2.743384	-0.645607
C	2.960517	0.206988	-0.821885
C	-4.844317	1.545240	0.343483
C	-0.788050	1.963192	1.787359
C	0.327569	-0.230501	-1.677584
C	2.402241	-0.650652	1.391731
C	2.577279	0.524895	-2.144771
C	1.294393	0.308674	-2.550191
C	4.279583	0.418911	-0.362701
C	3.687737	-0.430670	1.804489
C	4.637892	0.109550	0.919039
H	-1.840189	-1.835751	1.226847
H	-3.039593	2.723289	0.341607
H	-3.297563	1.816537	-1.131275
H	-2.745480	1.339875	2.417163
H	-1.617711	0.032794	2.226841
H	-1.121935	-2.539918	-1.658066
H	-2.464681	-3.155863	-0.712304
H	-0.810274	-3.502888	-0.211498
H	-5.461720	2.371434	-0.010714
H	-5.229233	0.626848	-0.095683
H	-4.964941	1.486661	1.426317
H	-0.444667	2.120979	2.810105
H	0.056806	1.610175	1.200449
H	-1.088204	2.934215	1.393020
H	-0.673129	-0.376223	-2.055813
H	1.683699	-1.069883	2.080696
H	3.310560	0.938376	-2.825067
H	0.995399	0.551721	-3.561305
H	5.008244	0.833643	-1.048278
H	3.977192	-0.676454	2.817603
H	5.652375	0.277958	1.255595

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	1.350872
O1	C4	1.415862
O2	C5	1.217409
N3	C7	1.453551
N3	C6	1.456101
N3	C5	1.353398
C4	H21	1.095603
C4	C5	1.540278
C4	C10	1.518012
C6	C12	1.521019
C6	H23	1.088765
C6	H22	1.091390
C7	C13	1.520654
C7	H24	1.094915
C7	H25	1.087111
C8	C14	1.371394
C8	C9	1.426681
C9	C11	1.416809
C9	C15	1.413183
C10	H28	1.089684
C10	H26	1.086620
C10	H27	1.088126
C11	C18	1.412691
C11	C16	1.413493
C12	H31	1.091105
C12	H29	1.090522
C12	H30	1.088334
C13	H32	1.090329
C13	H33	1.087596
C13	H34	1.090175
C14	H35	1.079671
C14	C17	1.409575
C15	C19	1.367941
C15	H36	1.080153
C16	H37	1.082345
C16	C17	1.362686
C17	H38	1.082045
C18	H39	1.083035
C18	C20	1.366363
C19	C20	1.406646
C19	H40	1.081940
C20	H41	1.082038

Total SCF energy

	Value	Units
Total Energy	-865.74495145	Eh
Nuclear Repulsion	1594.44420627	Eh
Electronic Energy	-2460.18915772	Eh
One Electron Energy	-4341.74869663	Eh
Two Electron Energy	1881.55953891	Eh
Potential Energy	-1727.60114313	Eh
Kinetic Energy	861.85619167	Eh
Virial Ratio	2.00451208
Dispersion correction	-0.020864559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.46902	13.46856	-0.00046
y	5.95629	-5.52116	0.43513
z	5.95137	-4.96913	0.98224
μ [Debye]			2.73067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74495145	Eh
Final Single Point Energy	-865.76581601
Nuclear Repulsion	1594.44420627	Eh
Dispersion correction	-0.020864559	Eh

Report data

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