dodine_CONF825_gas

Title:	dodine_CONF825_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401943
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_CONF825_gas
N	-0.525829	1.861362	0.470448
N	-0.174352	4.199555	0.225245
N	1.258124	2.677749	-0.730880
C	-0.888875	-1.781551	-1.132068
C	0.246835	-2.781737	-0.930641
C	-2.130512	-2.080915	-0.299532
C	0.806876	-2.836293	0.490645
C	-3.299670	-1.132170	-0.566557
C	1.281862	-1.494218	1.046161
C	-2.975400	0.347110	-0.366479
C	2.334789	-0.781884	0.203790
C	-2.579853	0.724916	1.057852
C	3.624745	-1.562871	-0.008687
C	-1.798471	2.031616	1.118749
C	4.677133	-0.758008	-0.757963
C	0.120165	2.864132	0.033618
H	-1.165974	-1.772239	-2.191679
H	-0.531245	-0.772814	-0.907946
H	1.054053	-2.544227	-1.630909
H	-0.097369	-3.782755	-1.210116
H	-1.875157	-2.059373	0.763504
H	-2.459334	-3.106113	-0.499611
H	1.628100	-3.558815	0.514286
H	0.050019	-3.241581	1.168041
H	-3.643441	-1.277334	-1.595666
H	-4.141492	-1.415107	0.073614
H	0.434464	-0.814731	1.168817
H	1.684811	-1.656443	2.050941
H	-2.169937	0.634727	-1.045735
H	-3.842570	0.944394	-0.665563
H	2.571145	0.170356	0.690327
H	1.910701	-0.524652	-0.774202
H	-1.951453	-0.049311	1.504376
H	-3.471864	0.798632	1.687026
H	3.416034	-2.484204	-0.559625
H	4.023569	-1.875889	0.961271
H	-2.415958	2.826741	0.664820
H	-1.663972	2.314486	2.171088
H	4.946590	0.147247	-0.210624
H	5.591216	-1.331871	-0.912237
H	4.313606	-0.450597	-1.740400
H	0.039447	4.805638	-0.549219
H	-1.065729	4.400636	0.644284
H	2.033673	3.275911	-0.494242
H	1.524605	1.706954	-0.772372

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	1.438367
N1	C16	1.270306
N2	H42	1.006400
N2	H43	1.005276
N2	C16	1.380875
N3	H44	1.007607
N3	H45	1.007560
N3	C16	1.383527
C4	H18	1.093472
C4	H17	1.095284
C4	C6	1.524597
C4	C5	1.526690
C5	C7	1.528619
C5	H19	1.094709
C5	H20	1.094815
C6	C8	1.529166
C6	H21	1.093488
C6	H22	1.095074
C7	H23	1.094078
C7	C9	1.528193
C7	H24	1.093598
C8	C10	1.527564
C8	H26	1.094777
C8	H25	1.094676
C9	H27	1.093083
C9	H28	1.094654
C9	C11	1.525013
C10	H30	1.094616
C10	H29	1.092192
C10	C12	1.525750
C11	H31	1.095145
C11	H32	1.096580
C11	C13	1.522851
C12	C14	1.523723
C12	H34	1.094065
C12	H33	1.092565
C13	H35	1.093594
C13	H36	1.094468
C13	C15	1.522084
C14	H37	1.104339
C14	H38	1.097963
C15	H41	1.091712
C15	H39	1.091638
C15	H40	1.090260

Total SCF energy

	Value	Units
Total Energy	-677.20173764	Eh
Nuclear Repulsion	1203.00090176	Eh
Electronic Energy	-1880.20263940	Eh
One Electron Energy	-3304.24464863	Eh
Two Electron Energy	1424.04200923	Eh
Potential Energy	-1351.03076931	Eh
Kinetic Energy	673.82903167	Eh
Virial Ratio	2.00500528
Dispersion correction	-0.021363400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.76594	-3.61800	0.14795
y	-10.05746	11.08312	1.02566
z	-1.16933	1.12351	-0.04582
μ [Debye]			2.63658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20173764	Eh
Final Single Point Energy	-677.22310104
Nuclear Repulsion	1203.00090176	Eh
Dispersion correction	-0.021363400	Eh

Report data

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