dodine_CONF1006_water

Title:	dodine_CONF1006_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401725
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_CONF1006_water
N	-3.548611	3.754275	1.459076
N	-1.334964	4.533614	1.084960
N	-3.080321	6.004107	1.377775
C	0.199901	-1.911781	-0.084302
C	1.308508	-1.273447	-0.914689
C	-1.200852	-1.414012	-0.429031
C	2.705824	-1.803187	-0.601915
C	-1.451175	0.057729	-0.118725
C	2.932218	-3.258060	-0.997559
C	-2.884616	0.475916	-0.427517
C	4.356841	-3.729505	-0.735531
C	-3.176708	1.956712	-0.208968
C	4.598796	-5.176364	-1.146352
C	-3.132318	2.385993	1.256246
C	6.024416	-5.636587	-0.881564
C	-2.681740	4.685774	1.307973
H	0.397930	-1.734858	0.978808
H	0.222739	-2.996800	-0.217324
H	1.302819	-0.191348	-0.758466
H	1.094975	-1.424789	-1.979026
H	-1.933358	-2.014984	0.119267
H	-1.397716	-1.597694	-1.491152
H	2.909839	-1.680373	0.467562
H	3.442909	-1.182018	-1.120537
H	-1.220500	0.243512	0.935270
H	-0.767248	0.688790	-0.695244
H	2.237132	-3.909751	-0.459329
H	2.699975	-3.380574	-2.061435
H	-3.104514	0.224377	-1.469725
H	-3.576039	-0.122044	0.176665
H	4.588420	-3.612251	0.328874
H	5.058822	-3.079975	-1.270087
H	-4.171326	2.186625	-0.600738
H	-2.471881	2.557489	-0.794543
H	4.367916	-5.293748	-2.209508
H	3.899603	-5.826676	-0.611945
H	-3.817032	1.738641	1.812106
H	-2.140675	2.170173	1.675805
H	6.274046	-5.564355	0.178811
H	6.175092	-6.673885	-1.183574
H	6.746192	-5.027637	-1.429370
H	-0.859859	5.318117	0.667100
H	-1.030950	3.651227	0.708253
H	-2.390111	6.649017	1.733227
H	-3.978411	6.127354	1.817509

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	1.281401
N1	C14	1.444519
N2	C16	1.373569
N2	H42	1.007857
N2	H43	1.006449
N3	C16	1.379036
N3	H44	1.009279
N3	H45	1.007532
C4	H17	1.095774
C4	H18	1.093381
C4	C5	1.525130
C4	C6	1.526015
C5	C7	1.526743
C5	H19	1.093333
C5	H20	1.096045
C6	C8	1.524786
C6	H22	1.095717
C6	H21	1.094698
C7	C9	1.524613
C7	H23	1.095667
C7	H24	1.094584
C8	H26	1.094700
C8	H25	1.094820
C8	C10	1.524790
C9	H28	1.095800
C9	C11	1.523309
C9	H27	1.094320
C10	C12	1.525070
C10	H29	1.094452
C10	H30	1.095745
C11	H31	1.095598
C11	C13	1.523390
C11	H32	1.095635
C12	H33	1.093439
C12	H34	1.095725
C12	C14	1.527450
C13	C15	1.521286
C13	H35	1.094251
C13	H36	1.094243
C14	H38	1.098164
C14	H37	1.094019
C15	H39	1.091754
C15	H41	1.091729
C15	H40	1.090826

Solvation input


CPCM Dielectric	-0.02790271Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.22002075	Eh
Nuclear Repulsion	1060.29445150	Eh
Electronic Energy	-1737.51447224	Eh
One Electron Energy	-3018.45117093	Eh
Two Electron Energy	1280.93669868	Eh
Potential Energy	-1351.01432519	Eh
Kinetic Energy	673.79430444	Eh
Virial Ratio	2.00508422
Dispersion correction	-0.015860539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.55556	-16.06571	1.48985
y	-22.25743	22.90177	0.64435
z	-6.34947	6.06282	-0.28664
μ [Debye]			4.18973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22002075	Eh
Final Single Point Energy	-677.23588129
CPCM Dielectric	-0.02790271	Eh
Nuclear Repulsion	1060.2944515	Eh
Dispersion correction	-0.015860539	Eh

Report data

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