dodine_CONF4_gas

Title:	dodine_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401992
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_CONF4_gas
N	-0.293624	1.674937	-0.369437
N	-0.320023	3.802909	0.703868
N	1.378208	2.306358	1.080712
C	-1.763346	-2.561829	0.567280
C	-0.407094	-2.320692	-0.085070
C	-2.950958	-2.203451	-0.326064
C	0.755282	-2.851764	0.746188
C	-2.912504	-0.790835	-0.905100
C	2.124747	-2.586748	0.125552
C	-2.888571	0.308100	0.149299
C	2.536134	-1.118823	0.137427
C	-2.771805	1.714691	-0.428867
C	3.890770	-0.864165	-0.511293
C	-1.453016	1.980052	-1.163275
C	4.318036	0.594911	-0.439605
C	0.193086	2.551922	0.412300
H	-1.814582	-1.998577	1.504255
H	-1.849258	-3.615168	0.853376
H	-0.275785	-1.250017	-0.263987
H	-0.386836	-2.800342	-1.070989
H	-3.877552	-2.339587	0.240652
H	-2.997933	-2.917948	-1.153913
H	0.627971	-3.929509	0.888946
H	0.720425	-2.411730	1.749311
H	-2.042204	-0.698284	-1.559534
H	-3.785422	-0.649224	-1.550768
H	2.883289	-3.168624	0.658541
H	2.131610	-2.958386	-0.905071
H	-3.801623	0.244969	0.749957
H	-2.057633	0.148932	0.839885
H	2.566051	-0.775446	1.179849
H	1.778317	-0.509862	-0.365768
H	-2.884530	2.438179	0.385057
H	-3.599224	1.903566	-1.121203
H	3.851504	-1.182448	-1.556770
H	4.648526	-1.492433	-0.033946
H	-1.413827	1.362272	-2.063429
H	-1.467316	3.017806	-1.537442
H	3.585576	1.247952	-0.915683
H	4.424829	0.926502	0.594746
H	5.276297	0.756989	-0.933497
H	0.367755	4.525299	0.840447
H	-1.089984	4.107701	0.133583
H	1.391812	2.596408	2.045489
H	1.692431	1.356981	0.959680

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	1.271653
N1	C14	1.437868
N2	H43	1.005467
N2	H42	1.006747
N2	C16	1.383207
N3	H44	1.007526
N3	H45	1.007324
N3	C16	1.382603
C4	C6	1.528699
C4	H17	1.094441
C4	C5	1.524181
C4	H18	1.094877
C5	H20	1.096591
C5	H19	1.093434
C5	C7	1.524515
C6	H21	1.094658
C6	C8	1.527169
C6	H22	1.094553
C7	C9	1.526714
C7	H24	1.095947
C7	H23	1.094588
C8	H25	1.092827
C8	H26	1.094955
C8	C10	1.523151
C9	C11	1.524527
C9	H27	1.094551
C9	H28	1.095603
C10	H30	1.092109
C10	H29	1.094733
C10	C12	1.525257
C11	H31	1.097928
C11	C13	1.523393
C11	H32	1.094680
C12	H34	1.095274
C12	C14	1.532637
C12	H33	1.094812
C13	H35	1.093558
C13	H36	1.093972
C13	C15	1.522038
C14	H38	1.103240
C14	H37	1.092458
C15	H40	1.091439
C15	H39	1.090693
C15	H41	1.090166

Total SCF energy

	Value	Units
Total Energy	-677.20340039	Eh
Nuclear Repulsion	1194.20519771	Eh
Electronic Energy	-1871.40859810	Eh
One Electron Energy	-3286.60251499	Eh
Two Electron Energy	1415.19391689	Eh
Potential Energy	-1351.03243512	Eh
Kinetic Energy	673.82903473	Eh
Virial Ratio	2.00500775
Dispersion correction	-0.020508894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.76118	-2.74830	0.01288
y	-7.88556	8.80206	0.91650
z	-1.04146	1.41495	0.37350
μ [Debye]			2.51580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20340039	Eh
Final Single Point Energy	-677.22390929
Nuclear Repulsion	1194.20519771	Eh
Dispersion correction	-0.020508894	Eh

Report data

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