dodine_CONF902_octanol

Title:	dodine_CONF902_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401746
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_CONF902_octanol
N	-0.189214	2.783131	0.217469
N	-1.696228	4.599174	0.480314
N	0.540895	4.829361	0.966802
C	-1.409444	-2.911008	-0.783436
C	-0.523134	-3.928864	-0.068339
C	-1.813597	-1.722045	0.078823
C	0.789578	-3.379101	0.486978
C	-2.754894	-0.763186	-0.638808
C	1.691605	-2.731030	-0.556532
C	-3.217272	0.415766	0.216436
C	3.036697	-2.293296	0.009958
C	-2.107040	1.310549	0.763800
C	3.935466	-1.619512	-1.019316
C	-1.229358	1.939401	-0.317915
C	5.279596	-1.194566	-0.448345
C	-0.464007	3.992924	0.528818
H	-2.311431	-3.424177	-1.133009
H	-0.907651	-2.548242	-1.686453
H	-0.300110	-4.747762	-0.760168
H	-1.090984	-4.377341	0.753568
H	-0.917001	-1.182995	0.398423
H	-2.293106	-2.082611	0.996629
H	1.331975	-4.201465	0.965166
H	0.586468	-2.657911	1.285169
H	-2.273223	-0.399107	-1.552129
H	-3.640102	-1.314355	-0.972815
H	1.855265	-3.432646	-1.382591
H	1.190715	-1.861005	-0.993959
H	-3.907501	1.028375	-0.373145
H	-3.803225	0.032933	1.058063
H	3.555518	-3.163057	0.428400
H	2.871476	-1.607700	0.848752
H	-1.468516	0.751113	1.453566
H	-2.567722	2.102663	1.361393
H	3.421628	-0.745189	-1.430974
H	4.096475	-2.300400	-1.861131
H	-0.744659	1.140772	-0.885788
H	-1.878892	2.450730	-1.048165
H	5.903033	-0.715344	-1.204965
H	5.157413	-0.484827	0.372525
H	5.836378	-2.050350	-0.061037
H	-1.697879	5.600442	0.360258
H	-2.400199	4.147892	-0.081996
H	0.274333	5.517211	1.655798
H	1.381492	4.338326	1.228917

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	1.279081
N1	C14	1.442365
N2	H42	1.008441
N2	H43	1.007682
N2	C16	1.374140
N3	C16	1.378871
N3	H45	1.008178
N3	H44	1.009410
C4	C5	1.527396
C4	H18	1.094913
C4	H17	1.095045
C4	C6	1.523307
C5	H19	1.094971
C5	C7	1.527688
C5	H20	1.095042
C6	C8	1.523301
C6	H21	1.093894
C6	H22	1.096497
C7	H23	1.095053
C7	H24	1.094750
C7	C9	1.523995
C8	C10	1.528124
C8	H25	1.094859
C8	H26	1.094962
C9	H27	1.096094
C9	H28	1.095069
C9	C11	1.523744
C10	H29	1.095131
C10	C12	1.527370
C10	H30	1.094641
C11	C13	1.523540
C11	H31	1.095789
C11	H32	1.095863
C12	H34	1.093979
C12	H33	1.093828
C12	C14	1.528361
C13	H35	1.094501
C13	C15	1.520945
C13	H36	1.094616
C14	H38	1.103004
C14	H37	1.093262
C15	H40	1.092010
C15	H39	1.091238
C15	H41	1.091962

Solvation input


CPCM Dielectric	-0.02329771Eh
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	-677.22942958	Eh
Nuclear Repulsion	1122.23186882	Eh
Electronic Energy	-1799.46129839	Eh
One Electron Energy	-3142.94775980	Eh
Two Electron Energy	1343.48646141	Eh
Potential Energy	-1351.01062017	Eh
Kinetic Energy	673.78119060	Eh
Virial Ratio	2.00511774
Dispersion correction	-0.017120988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80135	-5.73486	-0.93351
y	-15.11618	16.33132	1.21514
z	-2.11777	2.34242	0.22466
μ [Debye]			3.93649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22942958	Eh
Final Single Point Energy	-677.24655057
CPCM Dielectric	-0.02329771	Eh
Nuclear Repulsion	1122.23186882	Eh
Dispersion correction	-0.017120988	Eh

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