dodine_CONF204_octanol

Title:	dodine_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401837
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_CONF204_octanol
N	0.039163	2.290140	0.483212
N	0.100061	4.366739	-0.646828
N	1.738693	3.788506	0.869209
C	-1.777583	-2.783549	-0.893514
C	-0.657789	-3.805283	-0.692983
C	-2.461156	-2.343674	0.397224
C	0.549179	-3.301248	0.099887
C	-3.488922	-1.227314	0.212494
C	1.245335	-2.093731	-0.517389
C	-2.929864	0.081467	-0.347892
C	2.405681	-1.565969	0.318408
C	-1.754977	0.646910	0.439131
C	2.985481	-0.269890	-0.235118
C	-1.211531	1.942305	-0.146639
C	4.091671	0.316645	0.628207
C	0.570682	3.425922	0.231057
H	-2.531708	-3.213317	-1.561131
H	-1.381615	-1.914058	-1.425013
H	-0.315940	-4.148876	-1.674687
H	-1.064502	-4.689693	-0.191287
H	-1.714958	-2.026330	1.130571
H	-2.959964	-3.209502	0.845116
H	1.269500	-4.120335	0.193577
H	0.247192	-3.057258	1.123530
H	-4.289987	-1.578430	-0.446337
H	-3.962261	-1.026769	1.178987
H	1.600260	-2.348018	-1.522583
H	0.525876	-1.280635	-0.651299
H	-2.624237	-0.061704	-1.389455
H	-3.738331	0.819437	-0.379152
H	3.191843	-2.325740	0.389983
H	2.058499	-1.390538	1.343059
H	-0.937249	-0.078137	0.460859
H	-2.045664	0.810502	1.482610
H	2.176961	0.460819	-0.329549
H	3.363062	-0.439938	-1.248213
H	-1.086168	1.803078	-1.231249
H	-1.980681	2.724191	-0.038523
H	4.454291	1.263709	0.224468
H	3.743036	0.505392	1.646007
H	4.948245	-0.357264	0.696545
H	0.393759	5.320045	-0.503737
H	-0.861784	4.286968	-0.933273
H	2.363261	4.379098	0.341229
H	2.218765	3.007722	1.289645

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	1.279099
N1	C14	1.442892
N2	C16	1.370147
N2	H42	1.007733
N2	H43	1.006757
N3	H44	1.008785
N3	H45	1.008394
N3	C16	1.379476
C4	H18	1.093296
C4	H17	1.095042
C4	C5	1.529082
C4	C6	1.525374
C5	H19	1.094833
C5	H20	1.095123
C5	C7	1.529531
C6	H21	1.093305
C6	C8	1.528623
C6	H22	1.095023
C7	H23	1.094780
C7	C9	1.524388
C7	H24	1.094793
C8	H26	1.094704
C8	H25	1.095010
C8	C10	1.529538
C9	H27	1.095924
C9	H28	1.093928
C9	C11	1.524301
C10	H29	1.094879
C10	H30	1.095078
C10	C12	1.522987
C11	C13	1.523936
C11	H31	1.095639
C11	H32	1.096002
C12	C14	1.522008
C12	H33	1.093089
C12	H34	1.095495
C13	H35	1.093873
C13	C15	1.520858
C13	H36	1.094461
C14	H38	1.102101
C14	H37	1.100672
C15	H40	1.092286
C15	H39	1.091526
C15	H41	1.092036

Solvation input


CPCM Dielectric	-0.02289610Eh
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	-677.22940001	Eh
Nuclear Repulsion	1172.13021752	Eh
Electronic Energy	-1849.35961753	Eh
One Electron Energy	-3243.00628427	Eh
Two Electron Energy	1393.64666674	Eh
Potential Energy	-1351.00416117	Eh
Kinetic Energy	673.77476116	Eh
Virial Ratio	2.00512729
Dispersion correction	-0.019746991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22706	-1.09863	0.12842
y	-11.38994	12.83547	1.44554
z	-1.41419	0.63820	-0.77598
μ [Debye]			4.18295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22940001	Eh
Final Single Point Energy	-677.249147
CPCM Dielectric	-0.0228961	Eh
Nuclear Repulsion	1172.13021752	Eh
Dispersion correction	-0.019746991	Eh

Report data

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