napropamide_CONF37_water

Title:	napropamide_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379259
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_CONF37_water
O	0.118406	-1.347836	0.286641
O	-1.295590	-0.425643	-1.758421
N	-3.129815	0.005162	-0.520175
C	-1.288098	-1.344443	0.439352
C	-1.915405	-0.532839	-0.702905
C	-3.650847	0.903804	-1.549143
C	-3.907918	-0.110740	0.709236
C	0.823914	-0.207145	0.436550
C	2.227162	-0.339365	0.213833
C	-1.723996	-2.797868	0.362504
C	3.046854	0.812519	0.336469
C	-2.966670	2.261671	-1.586020
C	-3.784733	1.076292	1.646825
C	0.288886	1.007770	0.782753
C	2.826186	-1.575416	-0.125161
C	2.466354	2.055421	0.685305
C	1.122383	2.138479	0.905751
C	4.436954	0.689010	0.107246
C	4.177252	-1.661154	-0.331971
C	4.991642	-0.518190	-0.217995
H	-1.546247	-0.925922	1.417005
H	-3.580377	0.419904	-2.523866
H	-4.713685	1.033417	-1.348904
H	-4.950378	-0.241711	0.415782
H	-3.641926	-1.024368	1.234720
H	-2.801580	-2.891417	0.485528
H	-1.248780	-3.377812	1.153054
H	-1.457370	-3.232979	-0.600782
H	-3.061181	2.784942	-0.635087
H	-1.906958	2.181575	-1.824494
H	-3.430377	2.882254	-2.353615
H	-2.754450	1.228898	1.969390
H	-4.140031	1.998505	1.188081
H	-4.388840	0.897374	2.536711
H	-0.769271	1.134843	0.966068
H	2.220273	-2.465517	-0.221302
H	3.100098	2.928370	0.776774
H	0.671430	3.084281	1.175846
H	5.058483	1.571438	0.198236
H	4.622865	-2.613499	-0.587475
H	6.057445	-0.598996	-0.386811

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	1.349589
O1	C4	1.414774
O2	C5	1.228729
N3	C5	1.340756
N3	C7	1.459565
N3	C6	1.462124
C4	H21	1.094352
C4	C5	1.535241
C4	C10	1.519328
C6	H23	1.089275
C6	C12	1.520941
C6	H22	1.090509
C7	H24	1.090867
C7	H25	1.087015
C7	C13	1.517660
C8	C14	1.371907
C8	C9	1.426951
C9	C15	1.414768
C9	C11	1.419074
C10	H28	1.090106
C10	H26	1.088611
C10	H27	1.089557
C11	C18	1.414276
C11	C16	1.415441
C12	H30	1.089162
C12	H31	1.090573
C12	H29	1.089504
C13	H34	1.090346
C13	H33	1.089569
C13	H32	1.090330
C14	H35	1.081410
C14	C17	1.410088
C15	C19	1.369489
C15	H36	1.081043
C16	H37	1.082607
C16	C17	1.364461
C17	H38	1.082059
C18	H39	1.083170
C18	C20	1.367769
C19	H40	1.082042
C19	C20	1.408044
C20	H41	1.082111

Solvation input


CPCM Dielectric	-0.04322785Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-865.76215407	Eh
Nuclear Repulsion	1575.19681151	Eh
Electronic Energy	-2440.95896558	Eh
One Electron Energy	-4304.59536231	Eh
Two Electron Energy	1863.63639673	Eh
Potential Energy	-1727.57707377	Eh
Kinetic Energy	861.81491969	Eh
Virial Ratio	2.00458014
Dispersion correction	-0.020170873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.33836	18.89725	-2.44111
y	4.53777	-4.16473	0.37305
z	2.99710	-1.15531	1.84179
μ [Debye]			7.83038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-865.76215407	Eh
Final Single Point Energy	-865.78232495
CPCM Dielectric	-0.04322785	Eh
Nuclear Repulsion	1575.19681151	Eh
Dispersion correction	-0.020170873	Eh

Report data

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