dodine_CONF1349_octanol

Title:	dodine_CONF1349_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401883
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF1349_octanol
N	0.018285	2.328650	0.496907
N	0.040165	4.351043	-0.714912
N	1.722716	3.842487	0.785045
C	-1.777015	-2.739434	-0.909747
C	-0.664382	-3.777769	-0.763011
C	-2.434285	-2.337139	0.406173
C	0.551276	-3.320413	0.044524
C	-3.476534	-1.227414	0.270815
C	1.256741	-2.094504	-0.525176
C	-2.946186	0.094586	-0.286170
C	2.412071	-1.599533	0.337577
C	-1.746808	0.654058	0.466892
C	2.994847	-0.282004	-0.159483
C	-1.241928	1.969656	-0.106739
C	4.093548	0.270212	0.735397
C	0.560710	3.439486	0.163313
H	-2.545945	-3.140193	-1.578518
H	-1.382378	-1.856016	-1.418643
H	-0.331765	-4.078436	-1.761943
H	-1.075700	-4.681013	-0.300069
H	-1.674407	-2.028615	1.129235
H	-2.914445	-3.217903	0.845458
H	1.263228	-4.150042	0.101938
H	0.255256	-3.116069	1.078468
H	-4.295423	-1.575083	-0.367571
H	-3.920325	-1.045920	1.255087
H	1.617880	-2.315443	-1.536075
H	0.540388	-1.275326	-0.636448
H	-2.678136	-0.028903	-1.340654
H	-3.759773	0.827577	-0.275115
H	3.198280	-2.360965	0.384825
H	2.057914	-1.464536	1.365994
H	-0.921548	-0.062023	0.437061
H	-1.995789	0.788323	1.524960
H	2.186664	0.452185	-0.230004
H	3.379687	-0.410366	-1.176249
H	-1.152144	1.850521	-1.199346
H	-2.013331	2.741346	0.039556
H	4.464774	1.228456	0.367632
H	3.733666	0.427853	1.754331
H	4.946603	-0.408944	0.791698
H	0.643499	5.076348	-1.067256
H	-0.621468	4.014227	-1.394391
H	2.365541	4.388510	0.231552
H	2.184355	3.098574	1.284656

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	C16	1.280417
N1	C14	1.442706
N2	H42	1.007088
N2	C16	1.368643
N2	H43	1.006427
N3	H45	1.008032
N3	H44	1.008821
N3	C16	1.378121
C4	H18	1.093225
C4	H17	1.095041
C4	C5	1.528929
C4	C6	1.524956
C5	H19	1.094943
C5	H20	1.095147
C5	C7	1.529415
C6	H21	1.093353
C6	C8	1.528429
C6	H22	1.095112
C7	H23	1.094740
C7	C9	1.524825
C7	H24	1.094726
C8	H26	1.094843
C8	H25	1.094984
C8	C10	1.529440
C9	H27	1.095971
C9	H28	1.093890
C9	C11	1.524509
C10	H29	1.095005
C10	H30	1.095136
C10	C12	1.522701
C11	C13	1.524001
C11	H31	1.095507
C11	H32	1.096035
C12	C14	1.521432
C12	H33	1.093031
C12	H34	1.095229
C13	H35	1.094151
C13	C15	1.520821
C13	H36	1.094711
C14	H38	1.100895
C14	H37	1.102744
C15	H39	1.091463
C15	H40	1.092059
C15	H41	1.091845

Solvation input


CPCM Dielectric	-0.02484438Eh
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	-677.22921671	Eh
Nuclear Repulsion	1171.15989956	Eh
Electronic Energy	-1848.38911627	Eh
One Electron Energy	-3240.98899446	Eh
Two Electron Energy	1392.59987819	Eh
Potential Energy	-1351.00542378	Eh
Kinetic Energy	673.77620707	Eh
Virial Ratio	2.00512486
Dispersion correction	-0.019605725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77118	-1.17327	0.59790
y	-11.91407	13.00143	1.08736
z	-1.86094	0.41264	-1.44830
μ [Debye]			4.84772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22921671	Eh
Final Single Point Energy	-677.24882244
CPCM Dielectric	-0.02484438	Eh
Nuclear Repulsion	1171.15989956	Eh
Dispersion correction	-0.019605725	Eh

Report data

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