napropamide_CONF74_octanol

Title:	napropamide_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379261
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_CONF74_octanol
O	0.039788	-0.326109	0.192349
O	-1.832261	-1.688446	-0.988289
N	-3.246348	0.070105	-0.997818
C	-1.278943	0.095420	0.485120
C	-2.145116	-0.576588	-0.583043
C	-4.120361	-0.569271	-1.973592
C	-3.648802	1.397940	-0.551578
C	1.096468	0.330202	0.704306
C	2.363802	-0.227343	0.353064
C	-1.724738	-0.381167	1.860492
C	3.542715	0.400762	0.830352
C	-5.231313	-1.373718	-1.321236
C	-3.084575	2.508991	-1.419510
C	1.030798	1.452607	1.492303
C	2.478187	-1.381317	-0.456423
C	3.443452	1.557278	1.640316
C	2.215498	2.060421	1.956509
C	4.797669	-0.148888	0.480510
C	3.710129	-1.885786	-0.778130
C	4.881940	-1.265438	-0.305122
H	-1.336373	1.183829	0.415744
H	-4.544694	0.216023	-2.601194
H	-3.527216	-1.203384	-2.630084
H	-4.739124	1.428369	-0.572483
H	-3.380863	1.551249	0.492749
H	-2.757385	-0.087628	2.051586
H	-1.110821	0.044265	2.653691
H	-1.664869	-1.467886	1.925771
H	-5.873914	-1.815394	-2.083948
H	-4.829437	-2.184230	-0.712528
H	-5.857986	-0.747846	-0.683752
H	-1.994161	2.529265	-1.385577
H	-3.385990	2.390071	-2.461249
H	-3.449125	3.477864	-1.076469
H	0.085269	1.893975	1.775767
H	1.589405	-1.873261	-0.827828
H	4.347678	2.030748	2.002090
H	2.132989	2.943443	2.577154
H	5.696508	0.332477	0.847124
H	3.783653	-2.768916	-1.399552
H	5.849669	-1.675029	-0.564989

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	1.415081
O1	C8	1.345146
O2	C5	1.224063
N3	C7	1.457479
N3	C6	1.457681
N3	C5	1.342744
C4	H21	1.092129
C4	C10	1.522339
C4	C5	1.530628
C6	H23	1.088532
C6	C12	1.518854
C6	H22	1.091160
C7	H25	1.088997
C7	H24	1.090947
C7	C13	1.518582
C8	C14	1.372969
C8	C9	1.428413
C9	C15	1.414217
C9	C11	1.418505
C10	H26	1.090432
C10	H28	1.090323
C10	H27	1.089519
C11	C16	1.415424
C11	C18	1.414006
C12	H30	1.090394
C12	H29	1.090754
C12	H31	1.091247
C13	H34	1.090545
C13	H32	1.091130
C13	H33	1.090969
C14	C17	1.410120
C14	H35	1.081287
C15	C19	1.369549
C15	H36	1.081612
C16	C17	1.364185
C16	H37	1.082903
C17	H38	1.082467
C18	C20	1.367846
C18	H39	1.083526
C19	C20	1.407732
C19	H40	1.082354
C20	H41	1.082495

Solvation input


CPCM Dielectric	-0.03348211Eh
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	-865.76917903	Eh
Nuclear Repulsion	1533.44377790	Eh
Electronic Energy	-2399.21295693	Eh
One Electron Energy	-4220.58617992	Eh
Two Electron Energy	1821.37322300	Eh
Potential Energy	-1727.59036758	Eh
Kinetic Energy	861.82118855	Eh
Virial Ratio	2.00458099
Dispersion correction	-0.018264363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.51836	21.66578	-1.85259
y	5.86179	-3.66657	2.19523
z	-2.13651	2.69280	0.55629
μ [Debye]			7.43690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.76917903	Eh
Final Single Point Energy	-865.78744339
CPCM Dielectric	-0.03348211	Eh
Nuclear Repulsion	1533.4437779	Eh
Dispersion correction	-0.018264363	Eh

Report data

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