dodine_CONF275_octanol

Title:	dodine_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401829
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_CONF275_octanol
N	-0.623900	1.826648	0.116174
N	0.217692	4.009875	-0.208463
N	1.623249	2.179188	-0.215758
C	-1.625017	-2.543573	-0.859733
C	-0.292991	-3.060807	-0.319519
C	-2.553402	-1.997873	0.225624
C	0.699112	-1.944769	-0.005032
C	-3.650011	-1.083645	-0.320735
C	1.950080	-2.437846	0.712943
C	-3.135584	0.315275	-0.662188
C	2.993089	-1.352534	0.970933
C	-2.925452	1.194519	0.568331
C	3.740022	-0.888002	-0.275204
C	-1.953481	2.342267	0.334318
C	4.763313	0.196579	0.023533
C	0.332719	2.649186	-0.090713
H	-2.146162	-3.343197	-1.394856
H	-1.422486	-1.771106	-1.609767
H	0.161996	-3.740053	-1.047229
H	-0.472879	-3.662484	0.579192
H	-1.970823	-1.453128	0.975653
H	-3.000639	-2.841590	0.759635
H	0.219176	-1.176227	0.610085
H	0.970482	-1.449179	-0.943137
H	-4.091897	-1.546552	-1.209381
H	-4.464023	-1.000920	0.406924
H	1.650475	-2.878754	1.669122
H	2.409060	-3.252130	0.140069
H	-2.193806	0.228301	-1.212168
H	-3.832780	0.814746	-1.341906
H	3.726288	-1.725369	1.693635
H	2.511142	-0.492239	1.450412
H	-2.545213	0.598081	1.403726
H	-3.888718	1.597046	0.896881
H	3.034796	-0.521351	-1.027059
H	4.242488	-1.746726	-0.732164
H	-2.311943	2.941945	-0.517151
H	-1.997014	3.013700	1.205976
H	5.511865	-0.148903	0.739863
H	5.293936	0.507319	-0.878180
H	4.290943	1.084975	0.448605
H	1.043786	4.559050	-0.028823
H	-0.617568	4.432808	0.162700
H	2.231818	2.703506	-0.826639
H	1.670026	1.188147	-0.396206

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	1.442649
N1	C16	1.278472
N2	C16	1.370610
N2	H42	1.008115
N2	H43	1.007121
N3	C16	1.379131
N3	H45	1.008420
N3	H44	1.009178
C4	C5	1.527631
C4	H17	1.094234
C4	H18	1.095571
C4	C6	1.528950
C5	H19	1.094509
C5	H20	1.096383
C5	C7	1.526012
C6	H21	1.094847
C6	H22	1.094096
C6	C8	1.528683
C7	H24	1.095122
C7	C9	1.524314
C7	H23	1.095155
C8	H25	1.095097
C8	H26	1.094964
C8	C10	1.529118
C9	H28	1.096315
C9	C11	1.527196
C9	H27	1.094733
C10	H29	1.094070
C10	H30	1.094335
C10	C12	1.526893
C11	H32	1.096486
C11	H31	1.094936
C11	C13	1.525305
C12	C14	1.522109
C12	H33	1.094625
C12	H34	1.094465
C13	H35	1.094104
C13	H36	1.094848
C13	C15	1.520751
C14	H38	1.101138
C14	H37	1.101412
C15	H39	1.092161
C15	H41	1.092276
C15	H40	1.091424

Solvation input


CPCM Dielectric	-0.02234866Eh
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	-677.22782887	Eh
Nuclear Repulsion	1177.31612883	Eh
Electronic Energy	-1854.54395770	Eh
One Electron Energy	-3253.47814676	Eh
Two Electron Energy	1398.93418906	Eh
Potential Energy	-1350.99956065	Eh
Kinetic Energy	673.77173178	Eh
Virial Ratio	2.00512948
Dispersion correction	-0.019749289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.62946	-2.94469	0.68477
y	-8.43810	9.88657	1.44847
z	0.06167	-0.33052	-0.26884
μ [Debye]			4.12935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22782887	Eh
Final Single Point Energy	-677.24757816
CPCM Dielectric	-0.02234866	Eh
Nuclear Repulsion	1177.31612883	Eh
Dispersion correction	-0.019749289	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License