dymron_CONF23_gas

Title:	dymron_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379563
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_CONF23_gas
O	1.235611	-1.643519	1.418242
N	0.470228	-0.685737	-0.495857
N	-0.989550	-1.370329	1.180084
C	1.780985	-0.351759	-1.043540
C	2.520542	0.620117	-0.125781
C	1.518359	0.363309	-2.374414
C	2.569163	-1.630493	-1.331738
C	1.832344	1.703738	0.416000
C	3.878481	0.509817	0.142914
C	0.316217	-1.252710	0.732877
C	2.477868	2.646771	1.196864
C	4.531456	1.453803	0.924362
C	3.836320	2.527582	1.453449
C	-2.165041	-0.931587	0.556719
C	-3.044791	-0.091954	1.237825
C	-2.503991	-1.345525	-0.728619
C	-4.557116	-0.060800	-0.651743
C	-4.223999	0.321991	0.645464
C	-3.674018	-0.897306	-1.323261
C	-5.830510	0.412718	-1.288811
H	0.985318	-0.289204	-3.069408
H	0.931267	1.272985	-2.234141
H	2.460052	0.654393	-2.836834
H	2.851770	-2.149012	-0.419262
H	3.471038	-1.414743	-1.905358
H	1.954671	-2.302298	-1.931078
H	-0.323695	-0.232036	-0.916797
H	0.769042	1.811823	0.236673
H	4.446051	-0.324574	-0.245121
H	1.918087	3.477084	1.607758
H	5.589080	1.340942	1.124464
H	4.344600	3.262231	2.063925
H	-2.795675	0.243579	2.237152
H	-1.860899	-2.036810	-1.257873
H	-4.892879	0.969956	1.199799
H	-3.911143	-1.227873	-2.327324
H	-5.860870	1.501217	-1.358220
H	-6.703468	0.102139	-0.712914
H	-5.946150	0.017452	-2.297042
H	-1.042791	-1.611383	2.156259

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	1.211504
N2	C10	1.361971
N2	H27	1.006652
N2	C4	1.459309
N3	C10	1.385228
N3	C14	1.401020
N3	H40	1.006906
C4	C7	1.529524
C4	C6	1.533467
C4	C5	1.527668
C5	C9	1.388655
C5	C8	1.393333
C6	H22	1.091725
C6	H21	1.092210
C6	H23	1.088737
C7	H24	1.086895
C7	H26	1.090014
C7	H25	1.090397
C8	C11	1.384110
C8	H28	1.083721
C9	C12	1.388577
C9	H29	1.081164
C11	C13	1.387600
C11	H30	1.082409
C12	H31	1.082288
C12	C13	1.384250
C13	H32	1.082007
C14	C15	1.393861
C14	C16	1.392238
C15	H33	1.083188
C15	C18	1.383031
C16	H34	1.082383
C16	C19	1.386890
C17	C18	1.392926
C17	C20	1.500536
C17	C19	1.389439
C18	H35	1.083765
C19	H36	1.083349
C20	H37	1.091132
C20	H38	1.090950
C20	H39	1.089099

Total SCF energy

	Value	Units
Total Energy	-844.68704822	Eh
Nuclear Repulsion	1503.15515336	Eh
Electronic Energy	-2347.84220158	Eh
One Electron Energy	-4129.50279620	Eh
Two Electron Energy	1781.66059462	Eh
Potential Energy	-1685.57057187	Eh
Kinetic Energy	840.88352365	Eh
Virial Ratio	2.00452325
Dispersion correction	-0.018498636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.37675	2.10154	-1.27521
y	3.11985	-2.49789	0.62197
z	-10.36600	9.55405	-0.81196
μ [Debye]			4.15509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.68704822	Eh
Final Single Point Energy	-844.70554685
Nuclear Repulsion	1503.15515336	Eh
Dispersion correction	-0.018498636	Eh

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