dodine_CONF1121_octanol

Title:	dodine_CONF1121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401908
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_CONF1121_octanol
N	-2.625420	4.380477	1.131910
N	-4.904977	4.959041	1.391052
N	-3.240617	6.525353	1.685701
C	1.514430	-0.892989	0.014336
C	1.291984	-2.319019	-0.477939
C	0.254910	-0.180324	0.501423
C	2.587841	-3.021661	-0.867292
C	-0.782768	0.074773	-0.587151
C	2.366285	-4.446464	-1.364065
C	-2.014930	0.840001	-0.106225
C	3.629730	-5.153801	-1.847249
C	-1.728489	2.272911	0.325091
C	4.662572	-5.420204	-0.757766
C	-2.979255	3.044827	0.717925
C	5.866457	-6.197881	-1.269323
C	-3.557688	5.217520	1.383999
H	1.977917	-0.301145	-0.782965
H	2.241935	-0.914391	0.832270
H	0.614091	-2.320832	-1.337363
H	0.788918	-2.896250	0.306368
H	0.552348	0.770834	0.951318
H	-0.203319	-0.764400	1.307732
H	3.264948	-3.022690	-0.007157
H	3.092349	-2.442529	-1.649292
H	-0.315274	0.628945	-1.409395
H	-1.108161	-0.878491	-1.013075
H	1.900556	-5.040558	-0.569797
H	1.641812	-4.422808	-2.184553
H	-2.755969	0.853517	-0.912376
H	-2.481919	0.292664	0.720462
H	4.090440	-4.564894	-2.648324
H	3.346472	-6.108633	-2.302321
H	-1.227820	2.804931	-0.490853
H	-1.036063	2.286956	1.171121
H	4.190125	-5.976981	0.058116
H	5.003332	-4.476361	-0.323557
H	-3.674038	3.037804	-0.137737
H	-3.494534	2.492475	1.518624
H	5.571481	-7.168265	-1.674134
H	6.382292	-5.655660	-2.064631
H	6.592553	-6.381371	-0.475766
H	-5.521360	5.742097	1.240397
H	-5.212275	4.125876	0.916347
H	-3.849231	6.988503	2.343734
H	-2.267669	6.655643	1.913626

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	1.278012
N1	C14	1.442409
N2	C16	1.371878
N2	H42	1.007870
N2	H43	1.006946
N3	C16	1.379125
N3	H45	1.007747
N3	H44	1.008923
C4	C5	1.524919
C4	H18	1.094869
C4	H17	1.095805
C4	C6	1.526937
C5	H20	1.096088
C5	H19	1.094601
C5	C7	1.524646
C6	H21	1.093424
C6	H22	1.096017
C6	C8	1.525399
C7	C9	1.525101
C7	H24	1.096105
C7	H23	1.094672
C8	H26	1.093620
C8	H25	1.096240
C8	C10	1.528099
C9	H28	1.094816
C9	C11	1.526462
C9	H27	1.095770
C10	C12	1.523586
C10	H29	1.095080
C10	H30	1.095932
C11	H31	1.095804
C11	H32	1.095002
C11	C13	1.524699
C12	H33	1.095207
C12	H34	1.093352
C12	C14	1.521377
C13	C15	1.521779
C13	H36	1.093387
C13	H35	1.094929
C14	H37	1.102239
C14	H38	1.100783
C15	H41	1.091154
C15	H40	1.092064
C15	H39	1.092029

Solvation input


CPCM Dielectric	-0.02347016Eh
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	-677.23181711	Eh
Nuclear Repulsion	1035.10071277	Eh
Electronic Energy	-1712.33252988	Eh
One Electron Energy	-2968.67035759	Eh
Two Electron Energy	1256.33782771	Eh
Potential Energy	-1351.01173923	Eh
Kinetic Energy	673.77992212	Eh
Virial Ratio	2.00512318
Dispersion correction	-0.015048045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.82549	-18.32583	-1.50035
y	-25.03852	25.56764	0.52912
z	-6.28180	6.52793	0.24613
μ [Debye]			4.09189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23181711	Eh
Final Single Point Energy	-677.24686516
CPCM Dielectric	-0.02347016	Eh
Nuclear Repulsion	1035.10071277	Eh
Dispersion correction	-0.015048045	Eh

Report data

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