dodine_CONF198_octanol

Title:	dodine_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401840
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_CONF198_octanol
N	-3.141478	3.437975	1.266872
N	-2.402057	5.578754	0.589566
N	-2.605283	5.046384	2.822788
C	0.312051	-1.127114	-0.740271
C	1.206944	-2.203288	-0.138804
C	-0.898674	-0.797034	0.123021
C	2.405008	-2.549723	-1.013537
C	-1.788716	0.287950	-0.469941
C	3.302111	-3.624782	-0.413295
C	-3.034430	0.555873	0.366225
C	4.496033	-3.972508	-1.293197
C	-3.940694	1.650055	-0.189643
C	5.396779	-5.046684	-0.696811
C	-3.363773	3.058045	-0.106805
C	6.587466	-5.381547	-1.582470
C	-2.736827	4.624529	1.516476
H	-0.028685	-1.451449	-1.729937
H	0.899675	-0.217250	-0.906042
H	0.615650	-3.108416	0.039347
H	1.559079	-1.873546	0.845004
H	-0.561674	-0.482529	1.117063
H	-1.489246	-1.707021	0.278191
H	2.995193	-1.644453	-1.194363
H	2.050839	-2.881047	-1.996106
H	-1.203506	1.206501	-0.582650
H	-2.091052	-0.003401	-1.482365
H	3.659525	-3.292570	0.567803
H	2.711578	-4.529307	-0.229780
H	-3.609296	-0.372651	0.443975
H	-2.741910	0.814936	1.387931
H	5.085998	-3.067636	-1.477335
H	4.138565	-4.304775	-2.274326
H	-4.893679	1.637646	0.347851
H	-4.177907	1.429887	-1.235728
H	4.810412	-5.953034	-0.515772
H	5.753927	-4.716945	0.283965
H	-2.438763	3.104227	-0.700276
H	-4.067887	3.734814	-0.616108
H	7.213061	-4.503443	-1.755890
H	7.219129	-6.149445	-1.132865
H	6.266686	-5.752451	-2.558127
H	-2.446655	6.541222	0.885726
H	-2.744200	5.443554	-0.347728
H	-1.867402	5.711179	3.001223
H	-2.603254	4.289223	3.487931

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	C14	1.442481
N1	C16	1.278262
N2	H42	1.007990
N2	H43	1.006907
N2	C16	1.371779
N3	H45	1.007825
N3	C16	1.379027
N3	H44	1.009089
C4	H18	1.095735
C4	C5	1.523400
C4	H17	1.095780
C4	C6	1.523181
C5	H20	1.095722
C5	H19	1.095729
C5	C7	1.523329
C6	H21	1.095720
C6	H22	1.095869
C6	C8	1.523473
C7	H23	1.095687
C7	H24	1.095743
C7	C9	1.523429
C8	H26	1.096036
C8	H25	1.094947
C8	C10	1.524060
C9	H27	1.095748
C9	H28	1.095706
C9	C11	1.523348
C10	H30	1.093876
C10	H29	1.094839
C10	C12	1.525627
C11	H32	1.095810
C11	C13	1.523441
C11	H31	1.095791
C12	C14	1.523856
C12	H34	1.095006
C12	H33	1.094182
C13	H35	1.094565
C13	H36	1.094625
C13	C15	1.521269
C14	H38	1.101446
C14	H37	1.099993
C15	H40	1.091242
C15	H41	1.091960
C15	H39	1.092021

Solvation input


CPCM Dielectric	-0.02283244Eh
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	-677.23437284	Eh
Nuclear Repulsion	1041.09911824	Eh
Electronic Energy	-1718.33349108	Eh
One Electron Energy	-2980.80533738	Eh
Two Electron Energy	1262.47184630	Eh
Potential Energy	-1351.02255298	Eh
Kinetic Energy	673.78818014	Eh
Virial Ratio	2.00511465
Dispersion correction	-0.014763266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.92452	-16.42197	0.50255
y	-20.68239	22.18469	1.50230
z	-7.73052	7.44987	-0.28065
μ [Debye]			4.08922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23437284	Eh
Final Single Point Energy	-677.2491361
CPCM Dielectric	-0.02283244	Eh
Nuclear Repulsion	1041.09911824	Eh
Dispersion correction	-0.014763266	Eh

Report data

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