dodine_CONF204_gas

Title:	dodine_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402027
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_CONF204_gas
N	0.130057	2.201747	0.335321
N	0.159066	4.382843	-0.605306
N	1.826086	3.677356	0.817806
C	-1.791747	-2.784513	-0.891017
C	-0.658551	-3.797697	-0.723355
C	-2.440408	-2.351237	0.419910
C	0.549223	-3.290209	0.066000
C	-3.470951	-1.231962	0.272447
C	1.236700	-2.073792	-0.544593
C	-2.927097	0.068800	-0.320854
C	2.340623	-1.497700	0.333407
C	-1.713510	0.627187	0.409666
C	2.903474	-0.189626	-0.208662
C	-1.153148	1.888534	-0.231981
C	3.990586	0.403424	0.675926
C	0.643434	3.351746	0.174055
H	-2.560665	-3.215827	-1.539736
H	-1.414934	-1.911921	-1.430555
H	-0.325012	-4.118810	-1.715113
H	-1.048858	-4.695217	-0.233074
H	-1.674377	-2.036786	1.132954
H	-2.924837	-3.218877	0.878921
H	1.275257	-4.103889	0.156675
H	0.248732	-3.054482	1.091645
H	-4.302768	-1.581835	-0.346857
H	-3.897754	-1.021854	1.257928
H	1.643059	-2.336131	-1.527649
H	0.504123	-1.283081	-0.728464
H	-2.669536	-0.086061	-1.373763
H	-3.730607	0.812485	-0.324717
H	3.144494	-2.232313	0.454407
H	1.939357	-1.319318	1.337142
H	-0.907989	-0.109694	0.426742
H	-1.957924	0.829343	1.456877
H	2.084089	0.528217	-0.305189
H	3.299886	-0.350687	-1.216152
H	-1.066281	1.714376	-1.314923
H	-1.892440	2.700395	-0.117331
H	4.372116	1.341143	0.268267
H	3.612675	0.605467	1.680712
H	4.839969	-0.273763	0.781017
H	0.332986	5.311966	-0.260221
H	-0.772342	4.266444	-0.964989
H	2.497753	4.164028	0.244950
H	2.231548	2.874101	1.271867

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	1.269669
N1	C14	1.437550
N2	C16	1.380281
N2	H42	1.006281
N2	H43	1.005207
N3	H45	1.007864
N3	C16	1.385317
N3	H44	1.008043
C4	H18	1.092935
C4	H17	1.094579
C4	C5	1.529309
C4	C6	1.525457
C5	H19	1.094507
C5	H20	1.094649
C5	C7	1.529491
C6	H21	1.092756
C6	C8	1.528575
C6	H22	1.094606
C7	H23	1.094268
C7	C9	1.524834
C7	H24	1.094445
C8	H26	1.094294
C8	H25	1.094472
C8	C10	1.529629
C9	H27	1.095604
C9	H28	1.093481
C9	C11	1.523618
C10	H29	1.094960
C10	H30	1.094856
C10	C12	1.522580
C11	C13	1.523712
C11	H31	1.095676
C11	H32	1.095590
C12	C14	1.522075
C12	H33	1.091856
C12	H34	1.094192
C13	H35	1.093621
C13	C15	1.521846
C13	H36	1.094586
C14	H38	1.104000
C14	H37	1.100291
C15	H39	1.091361
C15	H40	1.092352
C15	H41	1.091365

Total SCF energy

	Value	Units
Total Energy	-677.20267923	Eh
Nuclear Repulsion	1180.37547820	Eh
Electronic Energy	-1857.57815743	Eh
One Electron Energy	-3258.88651101	Eh
Two Electron Energy	1401.30835358	Eh
Potential Energy	-1351.02673495	Eh
Kinetic Energy	673.82405572	Eh
Virial Ratio	2.00501410
Dispersion correction	-0.020427427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76627	-0.80164	-0.03537
y	-11.15980	12.12591	0.96611
z	-0.88104	0.50626	-0.37478
μ [Debye]			2.63550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20267923	Eh
Final Single Point Energy	-677.22310666
Nuclear Repulsion	1180.3754782	Eh
Dispersion correction	-0.020427427	Eh

Report data

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