dodine_CONF234_gas

Title:	dodine_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402020
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_CONF234_gas
N	-0.512535	2.025450	0.243866
N	0.201711	4.281222	0.441137
N	1.600474	2.538660	0.993080
C	-1.212429	-2.224991	0.068325
C	-0.222076	-3.164855	-0.608115
C	-2.449532	-1.966368	-0.785194
C	0.943087	-3.598567	0.278380
C	-3.491368	-1.068132	-0.120176
C	1.807200	-2.468581	0.833974
C	-2.979614	0.308428	0.298130
C	2.399390	-1.548425	-0.228372
C	-2.495077	1.172556	-0.859369
C	3.506667	-0.652301	0.315918
C	-1.747093	2.412081	-0.387837
C	4.016414	0.356603	-0.702877
C	0.349048	2.911550	0.533025
H	-0.720105	-1.275131	0.297450
H	-1.520321	-2.649327	1.031431
H	0.157534	-2.692092	-1.519726
H	-0.750790	-4.063389	-0.942133
H	-2.920930	-2.923455	-1.030651
H	-2.142347	-1.539295	-1.744956
H	1.582632	-4.279341	-0.292474
H	0.551827	-4.186235	1.114745
H	-4.342333	-0.949330	-0.798833
H	-3.883183	-1.580474	0.764099
H	1.232736	-1.869148	1.547461
H	2.621262	-2.915918	1.413724
H	-3.781998	0.838193	0.822043
H	-2.170054	0.203298	1.023615
H	1.610829	-0.925161	-0.662899
H	2.800809	-2.147014	-1.053900
H	-3.345137	1.471102	-1.481180
H	-1.818857	0.608069	-1.506384
H	4.333750	-1.277005	0.666411
H	3.145239	-0.125672	1.206108
H	-1.582537	3.069497	-1.257174
H	-2.396086	2.975013	0.300686
H	4.830576	0.958473	-0.298321
H	4.389615	-0.144330	-1.597477
H	3.224496	1.040795	-1.009139
H	1.030573	4.795065	0.193213
H	-0.618577	4.606707	-0.040065
H	1.946468	3.075796	1.772658
H	1.647405	1.547133	1.165139

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	1.439676
N1	C16	1.269296
N2	C16	1.380635
N2	H42	1.006237
N2	H43	1.005171
N3	C16	1.384473
N3	H44	1.007953
N3	H45	1.007439
C4	C5	1.523717
C4	H18	1.096554
C4	H17	1.094128
C4	C6	1.525059
C5	H19	1.094826
C5	H20	1.094746
C5	C7	1.526953
C6	H22	1.094485
C6	H21	1.094751
C6	C8	1.527907
C7	H23	1.094690
C7	C9	1.527169
C7	H24	1.094507
C8	H26	1.094512
C8	H25	1.094911
C8	C10	1.527020
C9	H28	1.094951
C9	H27	1.094711
C9	C11	1.525108
C10	H30	1.092139
C10	H29	1.094968
C10	C12	1.523580
C11	C13	1.524911
C11	H31	1.095034
C11	H32	1.095875
C12	H34	1.092954
C12	H33	1.094706
C12	C14	1.522578
C13	H35	1.094151
C13	C15	1.521733
C13	H36	1.095631
C14	H37	1.102280
C14	H38	1.100976
C15	H40	1.091110
C15	H41	1.090435
C15	H39	1.090309

Total SCF energy

	Value	Units
Total Energy	-677.20353211	Eh
Nuclear Repulsion	1177.62487928	Eh
Electronic Energy	-1854.82841139	Eh
One Electron Energy	-3253.48098950	Eh
Two Electron Energy	1398.65257812	Eh
Potential Energy	-1351.02714619	Eh
Kinetic Energy	673.82361408	Eh
Virial Ratio	2.00501603
Dispersion correction	-0.019434102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.65426	-2.31549	0.33878
y	-9.54273	10.56895	1.02622
z	-2.40988	2.51404	0.10417
μ [Debye]			2.75964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20353211	Eh
Final Single Point Energy	-677.22296621
Nuclear Repulsion	1177.62487928	Eh
Dispersion correction	-0.019434102	Eh

Report data

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