napropamide_CONF9_gas

Title:	napropamide_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379273
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_CONF9_gas
O	-0.059252	-1.164996	0.576370
O	-3.038383	0.500832	1.305769
N	-2.261417	0.366792	-0.799680
C	-1.399976	-1.163782	1.014452
C	-2.286406	-0.015330	0.496937
C	-3.105416	1.497442	-1.169212
C	-1.473138	-0.226088	-1.866392
C	0.762821	-0.143191	0.898777
C	2.073080	-0.241175	0.345819
C	-1.995896	-2.513587	0.651864
C	3.002321	0.794355	0.614189
C	-4.580059	1.161113	-1.337071
C	-2.314681	-0.881251	-2.952564
C	0.416841	0.920781	1.691349
C	2.474738	-1.334126	-0.454810
C	2.617037	1.886721	1.425731
C	1.359933	1.936680	1.949307
C	4.299661	0.703727	0.062476
C	3.740774	-1.392307	-0.970352
C	4.663189	-0.362148	-0.711864
H	-1.430788	-1.054121	2.103892
H	-2.995376	2.278819	-0.416512
H	-2.705320	1.902411	-2.101099
H	-0.847326	0.555208	-2.308255
H	-0.785638	-0.956180	-1.457266
H	-2.001058	-2.687870	-0.424120
H	-3.023358	-2.569222	1.008651
H	-1.430649	-3.316487	1.124068
H	-5.008996	0.812629	-0.400469
H	-5.128647	2.052546	-1.644123
H	-4.740791	0.396129	-2.096138
H	-2.960426	-1.656948	-2.539440
H	-2.945537	-0.166636	-3.480848
H	-1.661987	-1.345467	-3.692475
H	-0.568640	1.012628	2.126033
H	1.779157	-2.136658	-0.654752
H	3.331538	2.674709	1.626947
H	1.063544	2.768128	2.574812
H	5.008132	1.496989	0.267467
H	4.036702	-2.237081	-1.578273
H	5.661729	-0.418361	-1.124937

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	1.410482
O1	C8	1.350495
O2	C5	1.219058
N3	C5	1.351983
N3	C6	1.458512
N3	C7	1.452847
C4	C5	1.540299
C4	H21	1.095379
C4	C10	1.519396
C6	H22	1.090512
C6	C12	1.521797
C6	H23	1.092012
C7	C13	1.522236
C7	H24	1.094215
C7	H25	1.083086
C8	C9	1.425532
C8	C14	1.371098
C9	C15	1.413109
C9	C11	1.416980
C10	H26	1.090020
C10	H27	1.089069
C10	H28	1.089555
C11	C18	1.412690
C11	C16	1.414322
C12	H30	1.090817
C12	H31	1.089595
C12	H29	1.087498
C13	H34	1.090401
C13	H33	1.089834
C13	H32	1.090580
C14	H35	1.080999
C14	C17	1.409970
C15	H36	1.080679
C15	C19	1.368216
C16	H37	1.082555
C16	C17	1.362695
C17	H38	1.081854
C18	H39	1.083151
C18	C20	1.366691
C19	H40	1.082028
C19	C20	1.406731
C20	H41	1.082068

Total SCF energy

	Value	Units
Total Energy	-865.74682172	Eh
Nuclear Repulsion	1582.39215544	Eh
Electronic Energy	-2448.13897716	Eh
One Electron Energy	-4317.43988381	Eh
Two Electron Energy	1869.30090665	Eh
Potential Energy	-1727.60183873	Eh
Kinetic Energy	861.85501701	Eh
Virial Ratio	2.00451561
Dispersion correction	-0.020311430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.36978	16.57474	0.20496
y	-2.40127	2.08260	-0.31867
z	-12.39834	11.30872	-1.08962
μ [Debye]			2.93226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.74682172	Eh
Final Single Point Energy	-865.76713315
Nuclear Repulsion	1582.39215544	Eh
Dispersion correction	-0.020311430	Eh

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