napropamide_CONF1_gas

Title:	napropamide_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379292
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_CONF1_gas
O	-0.173352	-1.273652	0.630100
O	-3.293491	0.174701	1.287048
N	-2.484822	-0.063266	-0.799172
C	-1.486514	-1.324417	1.142427
C	-2.485302	-0.329126	0.526355
C	-3.435359	0.938175	-1.269763
C	-1.682124	-0.715893	-1.820439
C	0.582765	-0.173131	0.827338
C	1.889872	-0.241942	0.262019
C	-1.986752	-2.753030	1.004799
C	2.750869	0.874517	0.402007
C	-3.013648	2.367488	-0.965345
C	-0.667177	0.204109	-2.482967
C	0.173979	0.948276	1.502682
C	2.348665	-1.380207	-0.438018
C	2.302473	2.020893	1.098721
C	1.049104	2.046021	1.632769
C	4.043958	0.811086	-0.163329
C	3.606666	-1.407453	-0.975346
C	4.464573	-0.301445	-0.836481
H	-1.474804	-1.070957	2.208159
H	-3.537192	0.802298	-2.347952
H	-4.414748	0.739793	-0.833225
H	-1.170164	-1.575834	-1.403538
H	-2.365412	-1.109677	-2.579848
H	-1.327169	-3.437813	1.536908
H	-2.049225	-3.076757	-0.033836
H	-2.980431	-2.832032	1.443100
H	-2.968755	2.541151	0.107619
H	-2.036494	2.595880	-1.389709
H	-3.736254	3.067734	-1.385976
H	-1.149237	1.015866	-3.028632
H	0.011240	0.642426	-1.752867
H	-0.068341	-0.358878	-3.199138
H	-0.811867	1.025139	1.939317
H	1.702210	-2.239345	-0.545982
H	2.964696	2.871085	1.201035
H	0.702667	2.920643	2.166995
H	4.701581	1.664691	-0.053663
H	3.946565	-2.286261	-1.507221
H	5.458080	-0.334679	-1.263845

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	1.349727
O1	C4	1.410479
O2	C5	1.218879
N3	C6	1.458719
N3	C5	1.351926
N3	C7	1.453696
C4	C10	1.519906
C4	H21	1.095520
C4	C5	1.538742
C6	C12	1.521002
C6	H23	1.090469
C6	H22	1.091478
C7	H24	1.084162
C7	H25	1.094829
C7	C13	1.521665
C8	C9	1.425780
C8	C14	1.371404
C9	C15	1.412866
C9	C11	1.416825
C10	H28	1.088920
C10	H26	1.089549
C10	H27	1.089709
C11	C16	1.414442
C11	C18	1.412695
C12	H29	1.087854
C12	H30	1.089531
C12	H31	1.090612
C13	H33	1.088769
C13	H34	1.090165
C13	H32	1.090450
C14	H35	1.080949
C14	C17	1.409897
C15	H36	1.080592
C15	C19	1.368222
C16	C17	1.362634
C16	H37	1.082513
C17	H38	1.081841
C18	H39	1.083114
C18	C20	1.366666
C19	H40	1.082001
C19	C20	1.406606
C20	H41	1.082035

Total SCF energy

	Value	Units
Total Energy	-865.74756103	Eh
Nuclear Repulsion	1612.20556999	Eh
Electronic Energy	-2477.95313102	Eh
One Electron Energy	-4377.08884579	Eh
Two Electron Energy	1899.13571477	Eh
Potential Energy	-1727.60525270	Eh
Kinetic Energy	861.85769167	Eh
Virial Ratio	2.00451335
Dispersion correction	-0.022042032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.05662	10.39548	0.33886
y	1.29600	-1.64021	-0.34422
z	-10.18335	9.16063	-1.02272
μ [Debye]			2.87489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74756103	Eh
Final Single Point Energy	-865.76960306
Nuclear Repulsion	1612.20556999	Eh
Dispersion correction	-0.022042032	Eh

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