napropamide_CONF20_octanol

Title:	napropamide_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379271
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_octanol
O	-0.280214	-0.463270	0.499864
O	-3.380156	-1.554962	0.324823
N	-2.657640	0.077850	-1.043386
C	-1.536832	-0.266480	1.134037
C	-2.601537	-0.637801	0.093898
C	-3.710753	-0.237711	-2.002381
C	-1.854282	1.251140	-1.358369
C	0.819931	0.182730	0.937617
C	2.030453	-0.188525	0.278631
C	-1.646360	-1.108094	2.386935
C	3.235357	0.463259	0.649124
C	-5.027851	0.444452	-1.672821
C	-0.814448	1.001108	-2.436754
C	0.833497	1.138888	1.922108
C	2.068105	-1.182311	-0.727427
C	3.217590	1.451880	1.661662
C	2.042955	1.771065	2.277457
C	4.435106	0.103651	-0.007421
C	3.247819	-1.506012	-1.342886
C	4.443470	-0.856234	-0.981661
H	-1.678633	0.788494	1.394826
H	-3.368269	0.077551	-2.988378
H	-3.843135	-1.317634	-2.055538
H	-2.537085	2.038474	-1.686454
H	-1.376235	1.641974	-0.463889
H	-1.541167	-2.170529	2.169947
H	-2.607867	-0.949928	2.873912
H	-0.873045	-0.827315	3.101931
H	-5.422505	0.115890	-0.711391
H	-4.917645	1.529705	-1.642373
H	-5.772162	0.210693	-2.435272
H	-0.100088	0.235216	-2.138800
H	-1.270270	0.689087	-3.377228
H	-0.259572	1.919164	-2.634151
H	-0.066619	1.427574	2.447111
H	1.161390	-1.697429	-1.013890
H	4.141895	1.942699	1.940120
H	2.022734	2.522011	3.056820
H	5.353413	0.603686	0.276750
H	3.263082	-2.268540	-2.110928
H	5.369653	-1.120810	-1.475529

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	1.348800
O1	C4	1.421264
O2	C5	1.225054
N3	C7	1.456437
N3	C5	1.344886
N3	C6	1.458868
C4	C10	1.513296
C4	C5	1.534068
C4	H21	1.095942
C6	H23	1.089305
C6	H22	1.090356
C6	C12	1.519442
C7	C13	1.518777
C7	H25	1.086911
C7	H24	1.092591
C8	C9	1.427395
C8	C14	1.372459
C9	C15	1.414631
C9	C11	1.419113
C10	H26	1.089457
C10	H27	1.089339
C10	H28	1.089987
C11	C16	1.415246
C11	C18	1.414131
C12	H30	1.091259
C12	H31	1.090859
C12	H29	1.089978
C13	H32	1.088888
C13	H34	1.090724
C13	H33	1.090698
C14	C17	1.410216
C14	H35	1.081285
C15	C19	1.369415
C15	H36	1.081453
C16	C17	1.364130
C16	H37	1.082951
C17	H38	1.082467
C18	C20	1.367696
C18	H39	1.083548
C19	H40	1.082391
C19	C20	1.407933
C20	H41	1.082461

Solvation input


CPCM Dielectric	-0.02651578Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-865.76868734	Eh
Nuclear Repulsion	1570.12065115	Eh
Electronic Energy	-2435.88933849	Eh
One Electron Energy	-4293.43195654	Eh
Two Electron Energy	1857.54261805	Eh
Potential Energy	-1727.58124801	Eh
Kinetic Energy	861.81256067	Eh
Virial Ratio	2.00459047
Dispersion correction	-0.019943224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.51004	13.94229	0.43224
y	5.30711	-3.41777	1.88935
z	-7.06197	6.50731	-0.55466
μ [Debye]			5.12417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.76868734	Eh
Final Single Point Energy	-865.78863056
CPCM Dielectric	-0.02651578	Eh
Nuclear Repulsion	1570.12065115	Eh
Dispersion correction	-0.019943224	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License