meptyl-dinocap_CONF669_gas

Title:	meptyl-dinocap_CONF669_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422054
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF669_gas
O	-0.295396	1.182894	1.298680
O	2.273515	3.895227	-0.204225
O	0.977825	3.537335	1.462573
O	5.380866	0.352341	-1.132312
O	4.734513	-1.679689	-0.936337
O	-0.935747	2.208643	-0.592133
N	1.681675	3.172415	0.553996
N	4.574349	-0.489487	-0.828440
C	0.065841	-1.578521	0.959385
C	-0.732742	-1.905939	-0.312740
C	-1.933083	-2.814037	-0.078701
C	-2.736902	-3.062273	-1.349322
C	1.130494	-0.560126	0.619530
C	-3.915652	-4.002733	-1.135657
C	0.649992	-2.827829	1.616224
C	-4.712252	-4.271604	-2.406131
C	0.891195	0.808388	0.762324
C	2.352823	-0.964273	0.103671
C	1.866491	1.732591	0.377738
C	3.299219	-0.032048	-0.279359
C	3.070361	1.322611	-0.158910
C	-5.878175	-5.223824	-2.183872
C	-1.148650	1.951566	0.555333
C	-2.299869	2.352896	1.366200
C	-3.257801	3.117695	0.844198
C	-4.450832	3.603135	1.583117
H	-0.620845	-1.126973	1.678533
H	-0.060085	-2.368618	-1.043843
H	-1.073832	-0.973406	-0.773136
H	-2.582845	-2.370446	0.683900
H	-1.605128	-3.776815	0.324149
H	-2.077381	-3.477882	-2.118756
H	-3.097328	-2.107713	-1.746706
H	-3.551892	-4.953199	-0.730066
H	-4.580942	-3.586325	-0.371364
H	1.205719	-3.448256	0.910770
H	1.318064	-2.571003	2.438446
H	-0.144655	-3.448837	2.026582
H	-5.083601	-3.324652	-2.809118
H	-4.045856	-4.682126	-3.170625
H	2.567083	-2.016968	-0.011884
H	3.810315	2.046716	-0.466407
H	-6.580396	-4.826819	-1.448920
H	-6.432694	-5.400828	-3.105513
H	-5.533887	-6.192061	-1.816782
H	-2.332389	2.029423	2.399174
H	-3.166817	3.422845	-0.193601
H	-4.471035	4.694710	1.593853
H	-5.368030	3.282910	1.085074
H	-4.475149	3.249784	2.612374

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	C17	1.354965
O1	C23	1.368015
O2	N7	1.203175
O3	N7	1.205854
O4	N8	1.204775
O5	N8	1.205767
O6	C23	1.195029
N7	C19	1.462299
N8	C20	1.461744
C9	C15	1.527560
C9	H27	1.092066
C9	C10	1.537283
C9	C13	1.511991
C10	H29	1.094497
C10	H28	1.095925
C10	C11	1.523232
C11	C12	1.523884
C11	H30	1.095684
C11	H31	1.093976
C12	H33	1.094991
C12	C14	1.523013
C12	H32	1.095321
C13	C18	1.386915
C13	C17	1.396598
C14	H34	1.095541
C14	H35	1.095514
C14	C16	1.523472
C15	H36	1.091525
C15	H37	1.090105
C15	H38	1.088811
C16	H40	1.094104
C16	C22	1.521676
C16	H39	1.094083
C17	C19	1.397591
C18	H41	1.080475
C18	C20	1.382541
C19	C21	1.380354
C20	C21	1.379125
C21	H42	1.080007
C22	H45	1.091225
C22	H44	1.090066
C22	H43	1.091275
C23	C24	1.464198
C24	H46	1.082925
C24	C25	1.332305
C25	H47	1.085551
C25	C26	1.484916
C26	H49	1.091716
C26	H48	1.091815
C26	H50	1.088494

Total SCF energy

	Value	Units
Total Energy	-1261.15955656	Eh
Nuclear Repulsion	2366.58239769	Eh
Electronic Energy	-3627.74195425	Eh
One Electron Energy	-6420.29197243	Eh
Two Electron Energy	2792.55001818	Eh
Potential Energy	-2517.19628515	Eh
Kinetic Energy	1256.03672859	Eh
Virial Ratio	2.00407857
Dispersion correction	-0.022909586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.82220	52.33797	-2.48423
y	-39.10904	38.16186	-0.94718
z	-3.86932	4.93731	1.06798
μ [Debye]			7.28266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15955656	Eh
Final Single Point Energy	-1261.18246615
Nuclear Repulsion	2366.58239769	Eh
Dispersion correction	-0.022909586	Eh

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