napropamide_CONF8_gas

Title:	napropamide_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379274
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_CONF8_gas
O	-0.056702	-1.151107	0.555055
O	-3.042561	0.492583	1.312574
N	-2.281658	0.370022	-0.799259
C	-1.393450	-1.157919	1.004743
C	-2.292826	-0.015462	0.496479
C	-3.141056	1.492054	-1.159481
C	-1.491881	-0.208442	-1.872793
C	0.767590	-0.133307	0.884038
C	2.082351	-0.238672	0.342920
C	-1.985046	-2.510424	0.644882
C	3.015100	0.791398	0.619406
C	-4.612447	1.138129	-1.318849
C	-2.330506	-0.868821	-2.957987
C	0.420570	0.933032	1.673025
C	2.485232	-1.334771	-0.452750
C	2.629001	1.885723	1.427897
C	1.367413	1.943160	1.939786
C	4.316862	0.693071	0.079525
C	3.755653	-1.400759	-0.956355
C	4.681464	-0.375541	-0.690509
H	-1.415061	-1.049501	2.094603
H	-3.035538	2.271979	-0.404659
H	-2.751926	1.904613	-2.092642
H	-0.878127	0.582679	-2.314186
H	-0.793385	-0.932070	-1.470640
H	-1.412417	-3.310845	1.112285
H	-1.996630	-2.683331	-0.431243
H	-3.009735	-2.571570	1.008641
H	-4.768228	0.372266	-2.078043
H	-5.031028	0.782747	-0.380243
H	-5.174023	2.023034	-1.621019
H	-1.675486	-1.315599	-3.706488
H	-2.959728	-1.658775	-2.546607
H	-2.977220	-0.160645	-3.475591
H	-0.567860	1.030439	2.099691
H	1.786974	-2.133276	-0.659162
H	3.346395	2.669173	1.636140
H	1.070319	2.776201	2.562811
H	5.028005	1.482306	0.290647
H	4.052174	-2.247633	-1.561020
H	5.683368	-0.437662	-1.094431

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	C4	1.410376
O1	C8	1.350409
O2	C5	1.219108
N3	C5	1.351910
N3	C6	1.458520
N3	C7	1.452874
C4	C5	1.540265
C4	H21	1.095453
C4	C10	1.519459
C6	H22	1.090492
C6	C12	1.521727
C6	H23	1.091978
C7	C13	1.522182
C7	H24	1.094255
C7	H25	1.083172
C8	C9	1.425660
C8	C14	1.371132
C9	C15	1.413095
C9	C11	1.416866
C10	H27	1.089989
C10	H28	1.089058
C10	H26	1.089515
C11	C18	1.412701
C11	C16	1.414312
C12	H31	1.090748
C12	H29	1.089582
C12	H30	1.087422
C13	H32	1.090374
C13	H34	1.089801
C13	H33	1.090496
C14	H35	1.080984
C14	C17	1.409976
C15	H36	1.080639
C15	C19	1.368189
C16	H37	1.082503
C16	C17	1.362694
C17	H38	1.081842
C18	H39	1.083138
C18	C20	1.366682
C19	H40	1.082007
C19	C20	1.406724
C20	H41	1.082046

Total SCF energy

	Value	Units
Total Energy	-865.74685283	Eh
Nuclear Repulsion	1581.12202399	Eh
Electronic Energy	-2446.86887681	Eh
One Electron Energy	-4314.89759951	Eh
Two Electron Energy	1868.02872270	Eh
Potential Energy	-1727.60273796	Eh
Kinetic Energy	861.85588513	Eh
Virial Ratio	2.00451464
Dispersion correction	-0.020264103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.47265	16.67360	0.20095
y	-2.42425	2.10937	-0.31488
z	-12.34734	11.25631	-1.09103
μ [Debye]			2.93121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74685283	Eh
Final Single Point Energy	-865.76711693
Nuclear Repulsion	1581.12202399	Eh
Dispersion correction	-0.020264103	Eh

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