napropamide_CONF6_gas

Title:	napropamide_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379277
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_CONF6_gas
O	-0.115106	-1.252846	0.593027
O	-3.164728	0.280308	1.256076
N	-2.362924	0.100950	-0.839282
C	-1.454565	-1.324138	1.032362
C	-2.393315	-0.240363	0.469247
C	-3.152744	1.259086	-1.241500
C	-1.601228	-0.543118	-1.895216
C	0.632940	-0.163698	0.875548
C	1.941873	-0.180211	0.311217
C	-1.959889	-2.724204	0.732507
C	2.794841	0.927813	0.541812
C	-2.426374	2.566390	-0.963833
C	-2.467364	-1.384170	-2.823884
C	0.217354	0.894813	1.641987
C	2.416011	-1.262203	-0.464204
C	2.337182	2.012170	1.325813
C	1.083999	1.984931	1.860280
C	4.091276	0.916284	-0.019176
C	3.678891	-1.242185	-0.990220
C	4.525733	-0.141323	-0.767668
H	-1.494073	-1.172444	2.116523
H	-3.359923	1.167299	-2.308478
H	-4.114307	1.241630	-0.731657
H	-1.088499	0.234134	-2.468974
H	-0.815141	-1.158581	-1.472942
H	-2.990645	-2.822588	1.070285
H	-1.359899	-3.463385	1.262388
H	-1.926163	-2.960056	-0.330686
H	-3.014673	3.411975	-1.321618
H	-2.260837	2.700682	0.103636
H	-1.457186	2.597275	-1.462897
H	-1.852104	-1.833767	-3.603499
H	-2.963640	-2.188325	-2.280516
H	-3.239982	-0.794613	-3.317290
H	-0.767445	0.926938	2.085984
H	1.778720	-2.118022	-0.635388
H	2.993362	2.856022	1.496732
H	0.731877	2.810148	2.464876
H	4.741707	1.764140	0.157507
H	4.031025	-2.079012	-1.578820
H	5.522702	-0.136513	-1.188273

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	1.351160
O1	C4	1.411470
O2	C5	1.218719
N3	C5	1.352652
N3	C6	1.458381
N3	C7	1.452584
C4	C5	1.540428
C4	H21	1.095435
C4	C10	1.518371
C6	C12	1.521104
C6	H22	1.090775
C6	H23	1.088507
C7	C13	1.523149
C7	H24	1.093714
C7	H25	1.083994
C8	C9	1.425499
C8	C14	1.371345
C9	C15	1.413079
C9	C11	1.417196
C10	H27	1.089564
C10	H28	1.089561
C10	H26	1.089142
C11	C18	1.412651
C11	C16	1.414192
C12	H30	1.088543
C12	H29	1.090468
C12	H31	1.090571
C13	H32	1.090175
C13	H34	1.089938
C13	H33	1.090048
C14	H35	1.080738
C14	C17	1.409639
C15	H36	1.080680
C15	C19	1.368196
C16	H37	1.082530
C16	C17	1.362668
C17	H38	1.081901
C18	H39	1.083115
C18	C20	1.366574
C19	H40	1.082002
C19	C20	1.406616
C20	H41	1.082072

Total SCF energy

	Value	Units
Total Energy	-865.74666535	Eh
Nuclear Repulsion	1597.39878417	Eh
Electronic Energy	-2463.14544952	Eh
One Electron Energy	-4347.46391363	Eh
Two Electron Energy	1884.31846411	Eh
Potential Energy	-1727.60304216	Eh
Kinetic Energy	861.85637681	Eh
Virial Ratio	2.00451385
Dispersion correction	-0.020908724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.21873	12.48371	0.26498
y	-1.04908	0.72607	-0.32301
z	-11.27555	10.19558	-1.07997
μ [Debye]			2.94331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74666535	Eh
Final Single Point Energy	-865.76757408
Nuclear Repulsion	1597.39878417	Eh
Dispersion correction	-0.020908724	Eh

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