napropamide_CONF24_gas

Title:	napropamide_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379283
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_CONF24_gas
O	-0.048881	-1.207277	0.628788
O	-3.168166	0.183184	1.290729
N	-2.367054	0.025587	-0.806649
C	-1.382056	-1.336728	1.074074
C	-2.373930	-0.304023	0.505206
C	-3.223464	1.131883	-1.217433
C	-1.577486	-0.588402	-1.860046
C	0.650410	-0.084790	0.904616
C	1.961536	-0.050051	0.346255
C	-1.823114	-2.761703	0.791006
C	2.765540	1.094947	0.570878
C	-2.568161	2.481668	-0.965511
C	-2.399927	-1.490482	-2.770002
C	0.186399	0.961788	1.659449
C	2.485231	-1.117329	-0.417494
C	2.258564	2.165253	1.343734
C	1.005238	2.089041	1.873072
C	4.063895	1.134076	0.015609
C	3.748543	-1.047877	-0.938316
C	4.547135	0.089533	-0.721138
H	-1.424656	-1.175772	2.156748
H	-3.435590	1.013348	-2.280931
H	-4.177768	1.068615	-0.697485
H	-1.115660	0.209291	-2.448661
H	-0.753938	-1.151311	-1.435994
H	-1.187841	-3.466889	1.326408
H	-1.782718	-3.007545	-0.269866
H	-2.847216	-2.903518	1.134165
H	-3.209494	3.288428	-1.322399
H	-2.393668	2.637215	0.097700
H	-1.610397	2.561908	-1.481096
H	-2.842281	-2.316567	-2.212823
H	-3.211016	-0.954471	-3.263236
H	-1.765963	-1.912346	-3.550533
H	-0.800853	0.955754	2.098998
H	1.886294	-2.001248	-0.584681
H	2.877630	3.037516	1.510376
H	0.615854	2.903539	2.469280
H	4.676297	2.010832	0.187313
H	4.138537	-1.874454	-1.517505
H	5.544678	0.133861	-1.138028

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	1.350950
O1	C4	1.411521
O2	C5	1.218699
N3	C5	1.352647
N3	C6	1.458106
N3	C7	1.452600
C4	C5	1.540748
C4	H21	1.095402
C4	C10	1.518293
C6	C12	1.521449
C6	H22	1.090906
C6	H23	1.088598
C7	C13	1.522556
C7	H24	1.093648
C7	H25	1.083936
C8	C9	1.425491
C8	C14	1.371278
C9	C15	1.413029
C9	C11	1.417003
C10	H26	1.089731
C10	H27	1.089734
C10	H28	1.089337
C11	C18	1.412650
C11	C16	1.414173
C12	H30	1.088605
C12	H29	1.090660
C12	H31	1.090678
C13	H34	1.090462
C13	H33	1.090162
C13	H32	1.090203
C14	H35	1.080697
C14	C17	1.409550
C15	H36	1.080736
C15	C19	1.368224
C16	H37	1.082523
C16	C17	1.362657
C17	H38	1.081892
C18	H39	1.083153
C18	C20	1.366524
C19	H40	1.082028
C19	C20	1.406633
C20	H41	1.082060

Total SCF energy

	Value	Units
Total Energy	-865.74675413	Eh
Nuclear Repulsion	1596.31224113	Eh
Electronic Energy	-2462.05899526	Eh
One Electron Energy	-4345.28904224	Eh
Two Electron Energy	1883.23004698	Eh
Potential Energy	-1727.60280941	Eh
Kinetic Energy	861.85605528	Eh
Virial Ratio	2.00451433
Dispersion correction	-0.020845880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.26504	12.53828	0.27324
y	-1.73328	1.41258	-0.32070
z	-11.26305	10.18370	-1.07935
μ [Debye]			2.94509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74675413	Eh
Final Single Point Energy	-865.76760001
Nuclear Repulsion	1596.31224113	Eh
Dispersion correction	-0.020845880	Eh

Report data

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