dodine_CONF45_octanol

Title:	dodine_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401807
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_CONF45_octanol
N	-3.177553	3.770496	1.423964
N	-3.874209	5.944945	0.799209
N	-2.452030	5.618712	2.582187
C	0.300675	-1.650943	-0.413004
C	1.783750	-1.842270	-0.706532
C	-0.133947	-0.191188	-0.448608
C	2.225305	-3.300003	-0.666283
C	-1.614198	0.013356	-0.150298
C	3.707304	-3.490430	-0.965133
C	-2.019310	1.482098	-0.142392
C	4.147190	-4.948816	-0.928126
C	-3.492886	1.707928	0.167166
C	5.627773	-5.141918	-1.231747
C	-3.858121	3.180792	0.298244
C	6.057278	-6.601027	-1.194537
C	-3.186709	5.039618	1.567968
H	0.069022	-2.073496	0.570874
H	-0.289465	-2.224828	-1.135975
H	2.372353	-1.265565	0.015517
H	2.014977	-1.420676	-1.690912
H	0.099310	0.232830	-1.431472
H	0.459389	0.378865	0.274816
H	1.633969	-3.877382	-1.385455
H	1.997801	-3.720110	0.319579
H	-2.214102	-0.532324	-0.887247
H	-1.851932	-0.430769	0.822646
H	3.935036	-3.068571	-1.950224
H	4.299378	-2.914943	-0.244965
H	-1.412501	2.017691	0.593424
H	-1.783957	1.929209	-1.115208
H	3.553011	-5.524956	-1.646124
H	3.922431	-5.370510	0.057819
H	-3.758794	1.193108	1.095768
H	-4.106889	1.261052	-0.620692
H	6.222591	-4.568657	-0.513803
H	5.853127	-4.720772	-2.216483
H	-3.616296	3.676997	-0.656088
H	-4.949455	3.260694	0.403234
H	5.506833	-7.196406	-1.925867
H	7.119942	-6.712802	-1.415399
H	5.879145	-7.042915	-0.212019
H	-3.512625	6.885324	0.772650
H	-4.199574	5.627477	-0.099173
H	-2.852292	6.444476	3.001781
H	-2.141774	4.954375	3.273376

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	1.441586
N1	C16	1.277299
N2	H42	1.007850
N2	H43	1.006846
N2	C16	1.372321
N3	H45	1.007643
N3	H44	1.009037
N3	C16	1.379762
C4	H17	1.095550
C4	C5	1.523902
C4	C6	1.523499
C4	H18	1.095580
C5	C7	1.523672
C5	H20	1.095542
C5	H19	1.095626
C6	C8	1.523801
C6	H22	1.095605
C6	H21	1.095546
C7	H24	1.095524
C7	C9	1.523776
C7	H23	1.095561
C8	C10	1.523608
C8	H26	1.095621
C8	H25	1.095785
C9	H27	1.095551
C9	H28	1.095618
C9	C11	1.523732
C10	H29	1.093847
C10	C12	1.522581
C10	H30	1.096207
C11	C13	1.523680
C11	H32	1.095641
C11	H31	1.095677
C12	C14	1.523124
C12	H33	1.094554
C12	H34	1.094266
C13	H35	1.094477
C13	C15	1.521466
C13	H36	1.094465
C14	H37	1.102474
C14	H38	1.099280
C15	H41	1.091942
C15	H39	1.091929
C15	H40	1.091113

Solvation input


CPCM Dielectric	-0.02240820Eh
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	-677.23515059	Eh
Nuclear Repulsion	1024.88577393	Eh
Electronic Energy	-1702.12092451	Eh
One Electron Energy	-2948.42432943	Eh
Two Electron Energy	1246.30340491	Eh
Potential Energy	-1351.02796723	Eh
Kinetic Energy	673.79281665	Eh
Virial Ratio	2.00510889
Dispersion correction	-0.014413759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.07899	-17.50644	-0.42744
y	-23.26910	24.79410	1.52500
z	-7.60598	7.32386	-0.28212
μ [Debye]			4.08899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23515059	Eh
Final Single Point Energy	-677.24956435
CPCM Dielectric	-0.0224082	Eh
Nuclear Repulsion	1024.88577393	Eh
Dispersion correction	-0.014413759	Eh

Report data

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