dodine_CONF438_gas

Title:	dodine_CONF438_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401987
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_CONF438_gas
N	-2.648280	4.019956	1.180751
N	-3.816263	5.838125	0.191004
N	-1.745619	6.137282	1.148418
C	0.388632	-1.831050	-0.239675
C	1.594062	-2.183375	-1.101681
C	-0.150825	-0.429637	-0.496731
C	2.151876	-3.573693	-0.823366
C	-1.369614	-0.087976	0.350905
C	3.355025	-3.916741	-1.693001
C	-1.893727	1.323059	0.116876
C	3.890045	-5.333631	-1.498612
C	-3.125552	1.644932	0.950666
C	4.371649	-5.660857	-0.086356
C	-3.633762	3.065851	0.749163
C	5.484001	-4.747569	0.411472
C	-2.758093	5.239383	0.848376
H	0.658487	-1.925965	0.817733
H	-0.406918	-2.564142	-0.412022
H	2.382842	-1.439643	-0.944180
H	1.318560	-2.107264	-2.159167
H	-0.406025	-0.327142	-1.557101
H	0.640212	0.303785	-0.307400
H	1.365242	-4.320332	-0.980271
H	2.422548	-3.641592	0.235292
H	-2.165379	-0.813222	0.147360
H	-1.119271	-0.208920	1.410451
H	3.078759	-3.792155	-2.744679
H	4.151676	-3.188215	-1.512038
H	-1.111739	2.052086	0.343890
H	-2.131294	1.450541	-0.945807
H	4.716023	-5.496613	-2.198207
H	3.111852	-6.049391	-1.781797
H	-2.898284	1.503555	2.011124
H	-3.929913	0.943202	0.707361
H	4.724236	-6.695552	-0.072864
H	3.531790	-5.628090	0.613114
H	-3.905580	3.182370	-0.315007
H	-4.568865	3.183229	1.314591
H	6.328045	-4.739449	-0.280862
H	5.145184	-3.717157	0.526211
H	5.858816	-5.073683	1.381906
H	-3.568945	6.588835	-0.432021
H	-4.497886	5.213453	-0.203515
H	-2.063065	7.017714	1.522405
H	-1.041303	5.713256	1.730140

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	1.437971
N1	C16	1.268674
N2	H42	1.006425
N2	C16	1.382155
N2	H43	1.005221
N3	H44	1.007868
N3	H45	1.007105
N3	C16	1.386128
C4	C6	1.523499
C4	H17	1.095419
C4	C5	1.523236
C4	H18	1.095458
C5	C7	1.523680
C5	H20	1.095432
C5	H19	1.095499
C6	H22	1.095214
C6	H21	1.095453
C6	C8	1.523373
C7	H24	1.094820
C7	C9	1.523652
C7	H23	1.095848
C8	H26	1.095416
C8	C10	1.523313
C8	H25	1.095744
C9	H27	1.094473
C9	C11	1.526961
C9	H28	1.094601
C10	H29	1.092941
C10	H30	1.096351
C10	C12	1.521907
C11	H31	1.094640
C11	H32	1.094573
C11	C13	1.527575
C12	C14	1.522462
C12	H33	1.093714
C12	H34	1.094815
C13	H35	1.093203
C13	H36	1.093478
C13	C15	1.522910
C14	H37	1.104500
C14	H38	1.099047
C15	H39	1.091697
C15	H41	1.090220
C15	H40	1.090739

Total SCF energy

	Value	Units
Total Energy	-677.20623321	Eh
Nuclear Repulsion	1042.50713427	Eh
Electronic Energy	-1719.71336747	Eh
One Electron Energy	-2983.12916241	Eh
Two Electron Energy	1263.41579494	Eh
Potential Energy	-1351.03578354	Eh
Kinetic Energy	673.82955034	Eh
Virial Ratio	2.00501118
Dispersion correction	-0.015263723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.55135	-15.02105	-0.46971
y	-23.11230	23.95405	0.84175
z	-3.93993	3.61457	-0.32536
μ [Debye]			2.58593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20623321	Eh
Final Single Point Energy	-677.22149693
Nuclear Repulsion	1042.50713427	Eh
Dispersion correction	-0.015263723	Eh

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