dymron_CONF17_gas

Title:	dymron_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379566
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_CONF17_gas
O	0.786781	-3.225955	-0.669088
N	0.735004	-1.002710	-0.145062
N	-1.214383	-2.237126	-0.418235
C	2.176340	-0.792168	0.033444
C	2.354843	0.716954	0.189788
C	2.961970	-1.221726	-1.213310
C	2.683697	-1.572358	1.247885
C	3.111135	1.281443	1.209956
C	1.777233	1.575278	-0.747188
C	0.168637	-2.209658	-0.424004
C	3.291228	2.656455	1.290579
C	1.951722	2.946354	-0.668597
C	2.713652	3.495174	0.353268
C	-2.140802	-1.202521	-0.244202
C	-3.251990	-1.415375	0.571057
C	-2.025700	0.020637	-0.899260
C	-4.098728	0.799540	0.088223
C	-4.215964	-0.435582	0.720614
C	-2.984220	1.005888	-0.714653
C	-5.155105	1.852331	0.253772
H	2.568070	-0.744390	-2.110406
H	4.003057	-0.916696	-1.105519
H	2.928247	-2.298494	-1.355357
H	2.186921	-1.253075	2.165394
H	3.759241	-1.449885	1.379618
H	2.492253	-2.633742	1.107446
H	0.149435	-0.316842	0.306537
H	3.573636	0.654481	1.959385
H	1.186740	1.163415	-1.556513
H	3.886941	3.069208	2.094322
H	1.494178	3.588575	-1.409973
H	2.855035	4.565984	0.416187
H	-3.355195	-2.356795	1.097022
H	-1.198807	0.199477	-1.573163
H	-5.071297	-0.632211	1.356401
H	-2.866290	1.951472	-1.229941
H	-6.072985	1.577716	-0.269408
H	-4.829690	2.813136	-0.142753
H	-5.414027	1.999970	1.302736
H	-1.578003	-3.174560	-0.469067

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	1.214507
N2	H27	1.008587
N2	C10	1.362095
N2	C4	1.467529
N3	C10	1.383305
N3	C14	1.399624
N3	H40	1.006770
C4	C7	1.530024
C4	C6	1.534969
C4	C5	1.527664
C5	C9	1.395807
C5	C8	1.389737
C6	H22	1.090195
C6	H21	1.089857
C6	H23	1.086620
C7	H25	1.090481
C7	H24	1.091124
C7	H26	1.087617
C8	H28	1.081033
C8	C11	1.389097
C9	H29	1.083199
C9	C12	1.384367
C11	C13	1.384050
C11	H30	1.082239
C12	C13	1.387786
C12	H31	1.082327
C13	H32	1.081934
C14	C15	1.394522
C14	C16	1.392288
C15	H33	1.083311
C15	C18	1.382609
C16	H34	1.081610
C16	C19	1.386925
C17	C20	1.500569
C17	C19	1.388999
C17	C18	1.392548
C18	H35	1.083735
C19	H36	1.083309
C20	H37	1.091620
C20	H38	1.089162
C20	H39	1.090488

Total SCF energy

	Value	Units
Total Energy	-844.68790133	Eh
Nuclear Repulsion	1500.22334921	Eh
Electronic Energy	-2344.91125054	Eh
One Electron Energy	-4123.37426729	Eh
Two Electron Energy	1778.46301675	Eh
Potential Energy	-1685.55867110	Eh
Kinetic Energy	840.87076977	Eh
Virial Ratio	2.00453950
Dispersion correction	-0.018479035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77648	-1.56333	-0.78684
y	5.45563	-4.28585	1.16978
z	2.11119	-1.62182	0.48937
μ [Debye]			3.79314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.68790133	Eh
Final Single Point Energy	-844.70638036
Nuclear Repulsion	1500.22334921	Eh
Dispersion correction	-0.018479035	Eh

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