dodine_CONF328_gas

Title:	dodine_CONF328_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402001
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_CONF328_gas
N	-1.146271	2.089825	0.264085
N	0.757689	1.657680	-1.096359
N	0.972707	2.052316	1.159005
C	-1.415913	-1.529720	0.269275
C	-0.220230	-1.929803	-0.585210
C	-2.729018	-1.491266	-0.503991
C	1.105329	-1.787232	0.151158
C	-3.889343	-0.866864	0.269014
C	2.319288	-2.063832	-0.728411
C	-3.694428	0.563932	0.778086
C	3.658342	-1.808519	-0.041028
C	-3.488233	1.651262	-0.277679
C	3.948623	-0.335284	0.228942
C	-2.064067	1.815231	-0.808106
C	5.298265	-0.113101	0.897074
C	0.101899	1.939603	0.085440
H	-1.214279	-0.546349	0.700496
H	-1.511857	-2.213907	1.119063
H	-0.199345	-1.295415	-1.479938
H	-0.339194	-2.954862	-0.952229
H	-3.008670	-2.508231	-0.796840
H	-2.581684	-0.952349	-1.444719
H	1.123242	-2.464637	1.011527
H	1.162094	-0.779391	0.572743
H	-4.784536	-0.896998	-0.360454
H	-4.114585	-1.502188	1.132005
H	2.280722	-3.101417	-1.072852
H	2.260964	-1.451868	-1.637458
H	-4.591137	0.818593	1.349456
H	-2.872853	0.612980	1.496393
H	4.463972	-2.215652	-0.659759
H	3.695095	-2.363883	0.902273
H	-3.779598	2.610388	0.157442
H	-4.162218	1.483897	-1.124751
H	3.162188	0.096373	0.854491
H	3.923077	0.210658	-0.721758
H	-1.787091	0.920709	-1.386698
H	-2.074476	2.642684	-1.531072
H	5.492617	0.945309	1.071794
H	5.346124	-0.619428	1.862315
H	6.113228	-0.500572	0.283647
H	1.577845	1.078213	-1.014079
H	0.175667	1.402674	-1.875122
H	1.807995	2.584603	0.971666
H	0.496431	2.371428	1.987370

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	1.269807
N1	C14	1.437826
N2	C16	1.380648
N2	H42	1.007575
N2	H43	1.005112
N3	C16	1.386922
N3	H44	1.008033
N3	H45	1.007403
C4	H17	1.092532
C4	C6	1.524357
C4	H18	1.095197
C4	C5	1.523112
C5	H20	1.095263
C5	H19	1.097006
C5	C7	1.523047
C6	C8	1.527668
C6	H22	1.094124
C6	H21	1.094616
C7	H24	1.093938
C7	H23	1.095186
C7	C9	1.524416
C8	H25	1.094764
C8	H26	1.095045
C8	C10	1.531118
C9	C11	1.526678
C9	H28	1.097391
C9	H27	1.093942
C10	H30	1.092408
C10	H29	1.093345
C10	C12	1.529524
C11	C13	1.525637
C11	H31	1.094361
C11	H32	1.095261
C12	H33	1.092770
C12	H34	1.095353
C12	C14	1.528557
C13	C15	1.522268
C13	H36	1.096602
C13	H35	1.093672
C14	H38	1.098848
C14	H37	1.100752
C15	H39	1.090198
C15	H41	1.091142
C15	H40	1.091031

Total SCF energy

	Value	Units
Total Energy	-677.20184813	Eh
Nuclear Repulsion	1204.93894411	Eh
Electronic Energy	-1882.14079224	Eh
One Electron Energy	-3307.62181593	Eh
Two Electron Energy	1425.48102369	Eh
Potential Energy	-1351.02264249	Eh
Kinetic Energy	673.82079436	Eh
Virial Ratio	2.00501773
Dispersion correction	-0.022305252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51539	-4.75471	0.76069
y	-8.15120	8.07053	-0.08067
z	-0.64269	0.31811	-0.32458
μ [Debye]			2.11215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20184813	Eh
Final Single Point Energy	-677.22415339
Nuclear Repulsion	1204.93894411	Eh
Dispersion correction	-0.022305252	Eh

Report data

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