napropamide_CONF2_gas

Title:	napropamide_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379286
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_CONF2_gas
O	-0.146656	-1.148928	0.551347
O	-3.186944	0.413549	1.336133
N	-2.413188	0.257490	-0.771857
C	-1.451204	-1.151104	1.085589
C	-2.409230	-0.079783	0.537581
C	-3.389276	1.252550	-1.196061
C	-1.664214	-0.380997	-1.842821
C	0.692261	-0.131379	0.839779
C	1.997449	-0.260485	0.280437
C	-2.033547	-2.542342	0.891585
C	2.941343	0.770651	0.511303
C	-4.767107	0.662157	-1.454653
C	-0.562761	0.493754	-2.423248
C	0.363902	0.963928	1.596883
C	2.374589	-1.374943	-0.501961
C	2.576097	1.890900	1.293767
C	1.321916	1.974181	1.819976
C	4.231260	0.650492	-0.052089
C	3.632584	-1.459327	-1.033419
C	4.571464	-0.436363	-0.807671
H	-1.409013	-0.951157	2.161782
H	-3.452441	2.035268	-0.442019
H	-3.007728	1.721312	-2.104253
H	-1.239072	-1.319201	-1.502140
H	-2.375268	-0.645133	-2.632263
H	-3.027322	-2.584648	1.334552
H	-1.409873	-3.284743	1.388548
H	-2.119914	-2.818316	-0.159139
H	-4.731368	-0.127592	-2.206873
H	-5.190139	0.249186	-0.541068
H	-5.446196	1.432637	-1.820904
H	0.164988	0.777766	-1.666023
H	-0.034408	-0.047240	-3.208471
H	-0.958054	1.407493	-2.867417
H	-0.620488	1.087631	2.026352
H	1.664777	-2.170218	-0.679025
H	3.301827	2.675114	1.467399
H	1.038796	2.829454	2.418916
H	4.951688	1.439450	0.126055
H	3.909151	-2.318920	-1.629515
H	5.563690	-0.513797	-1.232293

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	1.349956
O1	C4	1.409704
O2	C5	1.218975
N3	C5	1.352182
N3	C6	1.456997
N3	C7	1.454507
C4	C5	1.538134
C4	C10	1.520626
C4	H21	1.095422
C6	H22	1.088677
C6	H23	1.090931
C6	C12	1.521135
C7	H24	1.084913
C7	H25	1.094799
C7	C13	1.521606
C8	C9	1.425850
C8	C14	1.371395
C9	C15	1.412939
C9	C11	1.416854
C10	H27	1.089542
C10	H26	1.088852
C10	H28	1.089790
C11	C16	1.414430
C11	C18	1.412705
C12	H31	1.090386
C12	H30	1.088181
C12	H29	1.091245
C13	H32	1.087967
C13	H33	1.090141
C13	H34	1.090166
C14	H35	1.081097
C14	C17	1.410026
C15	H36	1.080577
C15	C19	1.368254
C16	C17	1.362645
C16	H37	1.082508
C17	H38	1.081840
C18	H39	1.083147
C18	C20	1.366710
C19	H40	1.081998
C19	C20	1.406738
C20	H41	1.082041

Total SCF energy

	Value	Units
Total Energy	-865.74842127	Eh
Nuclear Repulsion	1595.95643749	Eh
Electronic Energy	-2461.70485876	Eh
One Electron Energy	-4344.58624186	Eh
Two Electron Energy	1882.88138310	Eh
Potential Energy	-1727.60114678	Eh
Kinetic Energy	861.85272551	Eh
Virial Ratio	2.00452014
Dispersion correction	-0.021157193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.56226	13.81117	0.24890
y	-1.12506	0.79208	-0.33298
z	-11.16638	10.11706	-1.04932
μ [Debye]			2.86885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74842127	Eh
Final Single Point Energy	-865.76957846
Nuclear Repulsion	1595.95643749	Eh
Dispersion correction	-0.021157193	Eh

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