napropamide_CONF20_gas

Title:	napropamide_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379285
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_CONF20_gas
O	-0.286319	-0.458125	0.505286
O	-3.379606	-1.545677	0.313519
N	-2.656820	0.103404	-1.038166
C	-1.538630	-0.269172	1.139372
C	-2.606241	-0.634377	0.097430
C	-3.691096	-0.225798	-2.008508
C	-1.847243	1.269790	-1.343418
C	0.815413	0.184158	0.942072
C	2.021054	-0.188379	0.277297
C	-1.654316	-1.121219	2.386014
C	3.224484	0.472354	0.627046
C	-5.028660	0.423596	-1.687626
C	-0.777706	1.015358	-2.394529
C	0.834871	1.142721	1.923234
C	2.051098	-1.196553	-0.712062
C	3.210657	1.468821	1.630922
C	2.044313	1.783860	2.260618
C	4.416328	0.109984	-0.038832
C	3.224207	-1.524991	-1.334826
C	4.418779	-0.863046	-0.998427
H	-1.675988	0.786996	1.407199
H	-3.342437	0.100081	-2.990128
H	-3.802710	-1.307730	-2.059166
H	-2.520893	2.059243	-1.690676
H	-1.386232	1.665189	-0.440581
H	-1.573246	-2.178813	2.144615
H	-2.615302	-0.962215	2.871933
H	-0.869406	-0.864274	3.097088
H	-5.419526	0.058367	-0.739627
H	-4.943653	1.509926	-1.630060
H	-5.759132	0.191701	-2.463298
H	-0.069249	0.259859	-2.063327
H	-1.209921	0.683688	-3.339072
H	-0.222354	1.932058	-2.593088
H	-0.060945	1.423860	2.459100
H	1.141469	-1.720155	-0.970227
H	4.134185	1.967924	1.894949
H	2.031463	2.537838	3.036522
H	5.335759	0.616835	0.227361
H	3.234999	-2.301866	-2.087673
H	5.340712	-1.130655	-1.497548

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	1.348007
O1	C4	1.416351
O2	C5	1.214601
N3	C7	1.452257
N3	C6	1.455907
N3	C5	1.355160
C4	C10	1.514425
C4	C5	1.535842
C4	H21	1.098221
C6	H22	1.091484
C6	H23	1.088853
C6	C12	1.521103
C7	C13	1.521013
C7	H25	1.088111
C7	H24	1.094362
C8	C9	1.426282
C8	C14	1.371824
C9	C15	1.412851
C9	C11	1.416734
C10	H26	1.087819
C10	H27	1.088528
C10	H28	1.089831
C11	C16	1.414533
C11	C18	1.412515
C12	H30	1.091170
C12	H31	1.090427
C12	H29	1.088518
C13	H32	1.087375
C13	H34	1.090037
C13	H33	1.090402
C14	H35	1.081054
C14	C17	1.409836
C15	C19	1.368171
C15	H36	1.080848
C16	H37	1.082459
C16	C17	1.362397
C17	H38	1.081977
C18	C20	1.366607
C18	H39	1.083102
C19	H40	1.081864
C19	C20	1.406534
C20	H41	1.081987

Total SCF energy

	Value	Units
Total Energy	-865.74644925	Eh
Nuclear Repulsion	1572.35281438	Eh
Electronic Energy	-2438.09926363	Eh
One Electron Energy	-4297.33673026	Eh
Two Electron Energy	1859.23746663	Eh
Potential Energy	-1727.60472781	Eh
Kinetic Energy	861.85827857	Eh
Virial Ratio	2.00451138
Dispersion correction	-0.020024586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.38749	13.71883	0.33135
y	5.19156	-4.06281	1.12874
z	-6.97994	6.60028	-0.37966
μ [Debye]			3.14197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74644925	Eh
Final Single Point Energy	-865.76647383
Nuclear Repulsion	1572.35281438	Eh
Dispersion correction	-0.020024586	Eh

Report data

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