ametoctradin_CONF1255_octanol

Title:	ametoctradin_CONF1255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/242412
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1255_octanol
N	-0.415620	-2.952360	1.078535
N	1.458734	-3.406154	-0.271404
N	-1.227123	-0.867964	1.586631
N	-1.354852	-3.609649	1.776623
N	0.078311	-5.055949	0.799072
C	-0.002436	2.399244	-1.266222
C	0.020451	0.876876	-1.162634
C	-0.753025	3.076149	-0.122849
C	0.892652	0.342733	-0.022446
C	-0.810707	4.599530	-0.213845
C	0.742371	-1.139731	0.176350
C	-1.606107	5.127155	-1.402881
C	1.589462	-2.093643	-0.418407
C	-1.704963	6.649725	-1.460988
C	-0.318749	-1.607486	0.950029
C	2.764060	-1.662975	-1.250544
C	0.454654	-3.824478	0.482420
C	-2.483072	7.270945	-0.309208
C	4.008669	-1.444004	-0.393258
C	-0.998995	-4.856160	1.566795
H	-0.465292	2.668795	-2.219057
H	1.023429	2.782397	-1.310536
H	-1.006082	0.512892	-1.048270
H	0.384943	0.450767	-2.101584
H	-1.774422	2.679718	-0.080894
H	-0.288288	2.808843	0.830740
H	0.658836	0.860443	0.912509
H	1.935133	0.594859	-0.221267
H	-1.247129	4.979399	0.714120
H	0.208872	5.000055	-0.253155
H	-2.616138	4.701323	-1.378743
H	-1.152825	4.774949	-2.333580
H	-2.182560	6.934035	-2.402796
H	-0.697782	7.077622	-1.495249
H	2.535119	-0.756691	-1.812901
H	2.964372	-2.446588	-1.982255
H	-3.493790	6.860833	-0.247796
H	-2.002164	7.102098	0.655369
H	-2.576898	8.350920	-0.435062
H	4.279469	-2.354912	0.141846
H	3.859870	-0.655254	0.345624
H	4.857374	-1.159105	-1.015890
H	-2.009564	-1.311907	2.040911
H	-1.289139	0.122292	1.421783
H	-1.561827	-5.668954	2.001454

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C17	1.368693
N1	C15	1.354468
N1	N4	1.342204
N2	C13	1.327172
N2	C17	1.323413
N3	C15	1.333153
N3	H43	1.007804
N3	H44	1.005797
N4	C20	1.313184
N5	C20	1.337872
N5	C17	1.326056
C6	C8	1.526069
C6	C7	1.526060
C6	H22	1.095979
C6	H21	1.093064
C7	C9	1.531689
C7	H23	1.095141
C7	H24	1.093641
C8	C10	1.527186
C8	H25	1.096435
C8	H26	1.093968
C9	C11	1.503264
C9	H27	1.093999
C9	H28	1.090809
C10	C12	1.524748
C10	H30	1.096133
C10	H29	1.093565
C11	C13	1.407568
C11	C15	1.394041
C12	C14	1.526882
C12	H31	1.096393
C12	H32	1.093487
C13	C16	1.502534
C14	C18	1.522486
C14	H34	1.094844
C14	H33	1.093587
C16	C19	1.527069
C16	H35	1.090876
C16	H36	1.090676
C18	H37	1.092481
C18	H39	1.091324
C18	H38	1.090959
C19	H41	1.090969
C19	H40	1.090606
C19	H42	1.090476
C20	H45	1.079973

Solvation input


CPCM Dielectric	-0.03102280Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-860.54404548	Eh
Nuclear Repulsion	1535.70614471	Eh
Electronic Energy	-2396.25019019	Eh
One Electron Energy	-4212.67725223	Eh
Two Electron Energy	1816.42706204	Eh
Potential Energy	-1717.12693291	Eh
Kinetic Energy	856.58288742	Eh
Virial Ratio	2.00462437
Dispersion correction	-0.018997053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.51294	0.68176	-0.83118
y	51.64279	-48.07298	3.56981
z	-10.55170	10.74630	0.19460
μ [Debye]			9.32956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.54404548	Eh
CPCM Dielectric	-0.0310228	Eh
Nuclear Repulsion	1535.70614471	Eh
Dispersion correction	-0.018997053	Eh

Report data

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