dodine_CONF279_gas

Title:	dodine_CONF279_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402012
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_CONF279_gas
N	0.346127	1.980985	0.336332
N	-0.669019	3.265523	-1.402744
N	1.544136	2.680948	-1.495886
C	-1.641843	-2.415061	-0.882024
C	-0.639702	-3.460999	-0.392889
C	-2.639667	-1.985976	0.192115
C	0.432216	-2.884513	0.533485
C	-3.331689	-0.654337	-0.090455
C	1.459567	-2.016033	-0.186786
C	-2.406237	0.564151	-0.108504
C	2.288568	-1.152239	0.753395
C	-1.630833	0.771164	1.186051
C	3.386577	-0.377994	0.036525
C	-0.785461	2.043294	1.217983
C	4.023407	0.689560	0.914648
C	0.368091	2.603489	-0.771322
H	-2.193119	-2.803019	-1.743228
H	-1.094205	-1.545999	-1.255895
H	-0.151261	-3.932810	-1.251115
H	-1.180511	-4.261945	0.120911
H	-2.145174	-1.932616	1.165551
H	-3.399506	-2.765535	0.299727
H	0.950640	-3.699072	1.047114
H	-0.043279	-2.297362	1.326409
H	-3.856850	-0.715174	-1.048962
H	-4.106618	-0.494492	0.665908
H	2.113173	-2.656127	-0.789735
H	0.956974	-1.348343	-0.893533
H	-1.708895	0.498998	-0.947407
H	-3.022531	1.449822	-0.302376
H	2.730987	-1.767927	1.544181
H	1.623385	-0.437141	1.246271
H	-0.963381	-0.075694	1.365665
H	-2.331305	0.797548	2.027780
H	2.958346	0.091781	-0.855488
H	4.149354	-1.070129	-0.332553
H	-1.445481	2.912432	1.051230
H	-0.403701	2.166927	2.235513
H	4.815760	1.227648	0.392035
H	3.273794	1.415649	1.234232
H	4.464236	0.253070	1.812429
H	-0.413641	4.124160	-1.861718
H	-1.527275	3.338987	-0.884986
H	1.447575	2.522215	-2.486232
H	2.279396	2.128789	-1.084472

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	1.270784
N1	C14	1.435856
N2	H43	1.005024
N2	H42	1.006545
N2	C16	1.382961
N3	H45	1.007347
N3	C16	1.383501
N3	H44	1.007624
C4	H18	1.093140
C4	C5	1.528897
C4	H17	1.093659
C4	C6	1.527593
C5	H20	1.094522
C5	C7	1.529547
C5	H19	1.094409
C6	C8	1.527090
C6	H21	1.093137
C6	H22	1.093914
C7	H24	1.095249
C7	H23	1.093657
C7	C9	1.525942
C8	H26	1.094601
C8	H25	1.094637
C8	C10	1.530196
C9	H27	1.095659
C9	H28	1.094487
C9	C11	1.522276
C10	C12	1.523148
C10	H30	1.096274
C10	H29	1.092835
C11	C13	1.522820
C11	H32	1.093965
C11	H31	1.095513
C12	H33	1.093125
C12	H34	1.095383
C12	C14	1.527740
C13	H35	1.095334
C13	C15	1.521947
C13	H36	1.094120
C14	H38	1.093798
C14	H37	1.104008
C15	H41	1.091267
C15	H40	1.091448
C15	H39	1.091094

Total SCF energy

	Value	Units
Total Energy	-677.20042440	Eh
Nuclear Repulsion	1214.25395579	Eh
Electronic Energy	-1891.45438019	Eh
One Electron Energy	-3326.57042669	Eh
Two Electron Energy	1435.11604650	Eh
Potential Energy	-1351.02702931	Eh
Kinetic Energy	673.82660491	Eh
Virial Ratio	2.00500695
Dispersion correction	-0.022166607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01761	-1.45755	-0.43994
y	-8.60583	9.15736	0.55152
z	2.29761	-2.90949	-0.61187
μ [Debye]			2.37371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2004244	Eh
Final Single Point Energy	-677.222591
Nuclear Repulsion	1214.25395579	Eh
Dispersion correction	-0.022166607	Eh

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