dodine_CONF91_octanol

Title:	dodine_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401744
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_CONF91_octanol
N	-2.903572	4.405102	0.215169
N	-3.962353	4.290749	2.338654
N	-2.323885	5.845494	1.909695
C	0.345899	-1.552900	-0.139406
C	1.743617	-1.912819	-0.626557
C	-0.099812	-0.160734	-0.566561
C	2.195677	-3.299426	-0.188930
C	-1.499035	0.198706	-0.084036
C	3.587994	-3.666090	-0.687935
C	-1.924990	1.609566	-0.467841
C	4.034609	-5.049199	-0.230032
C	-3.328353	1.956945	0.010933
C	5.444439	-5.436445	-0.667142
C	-3.762136	3.383110	-0.329554
C	5.617799	-5.553854	-2.174883
C	-3.075903	4.798288	1.420080
H	0.312962	-1.623673	0.953637
H	-0.370280	-2.294317	-0.511009
H	2.458201	-1.166915	-0.260977
H	1.773960	-1.848717	-1.720005
H	-0.061583	-0.085788	-1.659074
H	0.614788	0.579003	-0.188725
H	1.476332	-4.044979	-0.546014
H	2.173876	-3.359705	0.904993
H	-2.218332	-0.524119	-0.485709
H	-1.543985	0.093801	1.006057
H	3.600553	-3.608476	-1.781030
H	4.309360	-2.919030	-0.337008
H	-1.209782	2.327192	-0.055485
H	-1.875767	1.722357	-1.557298
H	3.324894	-5.799327	-0.597189
H	3.978916	-5.093185	0.862572
H	-3.394320	1.797891	1.092741
H	-4.047186	1.264045	-0.439418
H	5.704983	-6.393059	-0.205547
H	6.160483	-4.708508	-0.272287
H	-3.755664	3.487022	-1.419589
H	-4.818127	3.503982	-0.040511
H	4.910834	-6.269991	-2.600317
H	5.464692	-4.601114	-2.684343
H	6.622020	-5.896370	-2.430804
H	-4.276011	4.921611	3.060061
H	-4.701254	3.705637	1.984646
H	-2.092890	5.805399	2.890947
H	-1.526151	6.068186	1.335617

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	1.441639
N1	C16	1.279103
N2	H42	1.008363
N2	H43	1.006803
N2	C16	1.373742
N3	H44	1.008872
N3	C16	1.379092
N3	H45	1.007738
C4	H17	1.095827
C4	C5	1.523310
C4	C6	1.522907
C4	H18	1.095765
C5	C7	1.522680
C5	H19	1.095743
C5	H20	1.095746
C6	H21	1.095748
C6	C8	1.523106
C6	H22	1.095730
C7	C9	1.523809
C7	H24	1.095799
C7	H23	1.095817
C8	H26	1.096051
C8	C10	1.522915
C8	H25	1.095995
C9	H28	1.096183
C9	H27	1.094684
C9	C11	1.523854
C10	H30	1.096386
C10	C12	1.522933
C10	H29	1.093868
C11	H31	1.095989
C11	H32	1.094906
C11	C13	1.525990
C12	C14	1.529067
C12	H34	1.095284
C12	H33	1.095426
C13	C15	1.522209
C13	H36	1.094770
C13	H35	1.093647
C14	H38	1.101487
C14	H37	1.094996
C15	H40	1.091194
C15	H41	1.091454
C15	H39	1.092541

Solvation input


CPCM Dielectric	-0.02292033Eh
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	-677.23220707	Eh
Nuclear Repulsion	1040.38409380	Eh
Electronic Energy	-1717.61630087	Eh
One Electron Energy	-2979.16702736	Eh
Two Electron Energy	1261.55072649	Eh
Potential Energy	-1351.02058014	Eh
Kinetic Energy	673.78837307	Eh
Virial Ratio	2.00511115
Dispersion correction	-0.015194006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.90981	-16.51093	-0.60112
y	-23.59409	23.59104	-0.00305
z	-5.31678	6.76192	1.44515
μ [Debye]			3.97838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23220707	Eh
Final Single Point Energy	-677.24740108
CPCM Dielectric	-0.02292033	Eh
Nuclear Repulsion	1040.3840938	Eh
Dispersion correction	-0.015194006	Eh

Report data

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