dymron_CONF32_gas

Title:	dymron_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379559
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
dymron_CONF32_gas
O	1.258844	-1.174427	-1.871738
N	0.461422	-0.894677	0.238570
N	-0.969891	-0.962069	-1.592158
C	1.760734	-0.740096	0.884718
C	2.487513	0.494827	0.353563
C	2.574035	-2.027552	0.743161
C	1.471589	-0.516671	2.373801
C	3.853728	0.507165	0.104228
C	1.778228	1.679720	0.168327
C	0.328536	-1.017078	-1.111824
C	4.493548	1.665093	-0.317245
C	2.410847	2.836608	-0.253785
C	3.776513	2.835103	-0.498653
C	-2.137065	-0.667197	-0.870860
C	-2.914566	0.438372	-1.210262
C	-2.559835	-1.480426	0.176362
C	-4.489404	-0.066259	0.557202
C	-4.075883	0.721973	-0.514328
C	-3.709258	-1.167954	0.887273
C	-5.737996	0.269891	1.318530
H	1.968128	-2.871425	1.073055
H	2.878227	-2.206354	-0.284797
H	3.464419	-1.999890	1.372171
H	0.952256	-1.376298	2.802484
H	0.861642	0.374035	2.537736
H	2.402723	-0.376275	2.920454
H	-0.340798	-0.600389	0.770648
H	4.438304	-0.394582	0.222020
H	0.708782	1.703283	0.342372
H	5.557836	1.644877	-0.512657
H	1.834601	3.741906	-0.395232
H	4.273671	3.736469	-0.832236
H	-2.598569	1.084597	-2.019991
H	-1.995378	-2.370168	0.424416
H	-4.664365	1.585624	-0.801034
H	-4.012963	-1.811279	1.704409
H	-6.612939	0.274389	0.666984
H	-5.671458	1.258684	1.775057
H	-5.926874	-0.447026	2.116314
H	-1.006926	-0.876132	-2.594612

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.211487
N2	H27	1.006613
N2	C10	1.362426
N2	C4	1.459320
N3	H40	1.006812
N3	C10	1.385518
N3	C14	1.403394
C4	C7	1.533262
C4	C6	1.529392
C4	C5	1.528191
C5	C8	1.388835
C5	C9	1.393330
C6	H22	1.086831
C6	H21	1.089989
C6	H23	1.090506
C7	H25	1.091910
C7	H26	1.088830
C7	H24	1.091986
C8	C11	1.388455
C8	H28	1.081088
C9	C12	1.384477
C9	H29	1.083772
C11	H30	1.082268
C11	C13	1.384186
C12	H31	1.082419
C12	C13	1.387446
C13	H32	1.082083
C14	C16	1.391672
C14	C15	1.393551
C15	H33	1.083108
C15	C18	1.383261
C16	H34	1.082489
C16	C19	1.387158
C17	C20	1.500533
C17	C18	1.393013
C17	C19	1.389715
C18	H35	1.083699
C19	H36	1.083427
C20	H39	1.089084
C20	H38	1.091126
C20	H37	1.090898

Total SCF energy

	Value	Units
Total Energy	-844.68719343	Eh
Nuclear Repulsion	1506.77903236	Eh
Electronic Energy	-2351.46622579	Eh
One Electron Energy	-4136.75659477	Eh
Two Electron Energy	1785.29036898	Eh
Potential Energy	-1685.57048434	Eh
Kinetic Energy	840.88329090	Eh
Virial Ratio	2.00452370
Dispersion correction	-0.018634102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.34411	2.03255	-1.31156
y	0.00650	0.38291	0.38941
z	10.83567	-9.87149	0.96418
μ [Debye]			4.25436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.68719343	Eh
Final Single Point Energy	-844.70582753
Nuclear Repulsion	1506.77903236	Eh
Dispersion correction	-0.018634102	Eh

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