napropamide_CONF14_gas

Title:	napropamide_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379288
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_CONF14_gas
O	-0.039143	-0.759554	-1.094716
O	-2.950340	1.030729	-1.003186
N	-2.472190	-0.468729	0.607919
C	-1.358748	-0.654138	-1.602520
C	-2.331920	0.049769	-0.633582
C	-3.297240	0.258368	1.562385
C	-1.903659	-1.720309	1.078646
C	0.681105	0.302283	-0.670406
C	1.967288	-0.042839	-0.157331
C	-1.397912	-0.063348	-2.999788
C	2.804432	0.987828	0.338608
C	-2.492405	1.292439	2.334122
C	-2.874765	-2.887550	0.965243
C	0.274114	1.611510	-0.692474
C	2.433985	-1.376466	-0.126802
C	2.354938	2.327771	0.311490
C	1.123682	2.619463	-0.193441
C	4.075814	0.646300	0.850898
C	3.671845	-1.672166	0.375462
C	4.503012	-0.651291	0.870739
H	-1.674730	-1.700045	-1.681790
H	-4.122795	0.734317	1.036939
H	-3.736846	-0.468321	2.248818
H	-0.981572	-1.946112	0.551872
H	-1.610889	-1.578927	2.121719
H	-0.725144	-0.626144	-3.646208
H	-1.108827	0.983748	-3.032706
H	-2.403236	-0.138291	-3.410018
H	-3.125180	1.804368	3.059723
H	-1.665329	0.833255	2.876803
H	-2.076737	2.040305	1.660444
H	-2.423681	-3.796747	1.363554
H	-3.796091	-2.705341	1.518909
H	-3.145790	-3.076704	-0.074043
H	-0.690263	1.905175	-1.077047
H	1.810647	-2.171205	-0.510270
H	2.998038	3.111385	0.691190
H	0.774983	3.643394	-0.219657
H	4.712021	1.437025	1.229323
H	4.015893	-2.697927	0.389784
H	5.480330	-0.896382	1.265218

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	1.351404
O1	C4	1.417863
O2	C5	1.217100
N3	C7	1.453019
N3	C6	1.456153
N3	C5	1.352716
C4	H21	1.095468
C4	C5	1.543175
C4	C10	1.517539
C6	C12	1.520737
C6	H22	1.088192
C6	H23	1.092026
C7	H25	1.092568
C7	C13	1.522616
C7	H24	1.085690
C8	C14	1.371205
C8	C9	1.427103
C9	C15	1.413258
C9	C11	1.417406
C10	H27	1.086768
C10	H28	1.088385
C10	H26	1.089594
C11	C16	1.413587
C11	C18	1.412620
C12	H31	1.089002
C12	H29	1.090400
C12	H30	1.090600
C13	H34	1.090573
C13	H32	1.090306
C13	H33	1.090224
C14	H35	1.078962
C14	C17	1.409528
C15	C19	1.368212
C15	H36	1.080374
C16	H37	1.082497
C16	C17	1.362362
C17	H38	1.081995
C18	H39	1.083149
C18	C20	1.366248
C19	C20	1.406529
C19	H40	1.082017
C20	H41	1.082051

Total SCF energy

	Value	Units
Total Energy	-865.74387619	Eh
Nuclear Repulsion	1595.39814190	Eh
Electronic Energy	-2461.14201809	Eh
One Electron Energy	-4343.64406821	Eh
Two Electron Energy	1882.50205012	Eh
Potential Energy	-1727.59849931	Eh
Kinetic Energy	861.85462312	Eh
Virial Ratio	2.00451266
Dispersion correction	-0.020554454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.92479	12.86553	-0.05927
y	-5.32603	4.38782	-0.93820
z	5.88938	-5.23715	0.65222
μ [Debye]			2.90826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74387619	Eh
Final Single Point Energy	-865.76443064
Nuclear Repulsion	1595.3981419	Eh
Dispersion correction	-0.020554454	Eh

Report data

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