meptyl-dinocap_CONF277_gas

Title:	meptyl-dinocap_CONF277_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422123
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_CONF277_gas
O	-0.400001	0.906242	1.467917
O	0.481213	3.366225	0.851743
O	1.426552	3.431891	-1.068821
O	4.935412	0.203639	-1.673178
O	4.684612	-1.769536	-0.879776
O	-1.432185	1.328190	-0.481359
N	1.088974	2.866619	-0.061743
N	4.339246	-0.624530	-1.032811
C	0.417175	-1.789852	1.769452
C	-0.163059	-2.852695	0.827978
C	-1.109524	-2.294668	-0.225697
C	-1.745207	-3.383412	-1.082679
C	1.198953	-0.754544	0.990726
C	-2.534452	-2.851413	-2.274873
C	1.273179	-2.421989	2.866208
C	-3.686851	-1.922019	-1.909509
C	0.752287	0.559278	0.843733
C	2.388142	-1.118209	0.373578
C	1.492135	1.467939	0.080338
C	3.097111	-0.206966	-0.384792
C	2.659233	1.091321	-0.550862
C	-4.518476	-1.527903	-3.121782
C	-1.462815	1.319418	0.713866
C	-2.579454	1.695560	1.583076
C	-3.733998	2.103269	1.057756
C	-4.920978	2.524136	1.844233
H	-0.422353	-1.295275	2.260358
H	-0.691978	-3.591559	1.438667
H	0.653037	-3.398522	0.341199
H	-0.577851	-1.591444	-0.874588
H	-1.892073	-1.713032	0.271049
H	-2.398353	-4.002486	-0.458090
H	-0.960854	-4.052169	-1.451050
H	-1.853925	-2.326675	-2.953780
H	-2.927778	-3.700454	-2.842852
H	1.676911	-1.668921	3.542613
H	0.672326	-3.113754	3.457200
H	2.111444	-2.990074	2.460278
H	-4.326778	-2.410813	-1.167397
H	-3.298946	-1.017913	-1.432678
H	2.756489	-2.130088	0.471458
H	3.212455	1.797809	-1.151937
H	-4.957459	-2.403216	-3.603621
H	-5.334335	-0.857886	-2.849764
H	-3.908314	-1.015372	-3.867142
H	-2.429618	1.646284	2.654468
H	-3.824255	2.141444	-0.023380
H	-4.749746	2.470517	2.917818
H	-5.200344	3.548598	1.590945
H	-5.782993	1.900330	1.599852

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	1.355639
O1	C23	1.367070
O2	N7	1.205585
O3	N7	1.203203
O4	N8	1.204719
O5	N8	1.205710
O6	C23	1.195650
N7	C19	1.462543
N8	C20	1.461912
C9	C13	1.513094
C9	C15	1.528141
C9	H27	1.091056
C9	C10	1.533845
C10	H28	1.094813
C10	H29	1.095853
C10	C11	1.522308
C11	H31	1.094276
C11	C12	1.524426
C11	H30	1.094650
C12	H33	1.094597
C12	H32	1.095429
C12	C14	1.525535
C13	C17	1.395437
C13	C18	1.388270
C14	H35	1.094612
C14	H34	1.095163
C14	C16	1.524889
C15	H36	1.089787
C15	H38	1.090957
C15	H37	1.090337
C16	H40	1.093273
C16	C22	1.522016
C16	H39	1.095060
C17	C19	1.398503
C18	H41	1.081277
C18	C20	1.381349
C19	C21	1.379265
C20	C21	1.380169
C21	H42	1.080033
C22	H43	1.091351
C22	H44	1.090203
C22	H45	1.091122
C23	C24	1.464203
C24	H46	1.082940
C24	C25	1.332351
C25	H47	1.085568
C25	C26	1.484788
C26	H48	1.088476
C26	H49	1.091660
C26	H50	1.091754

Total SCF energy

	Value	Units
Total Energy	-1261.15911848	Eh
Nuclear Repulsion	2464.59957517	Eh
Electronic Energy	-3725.75869364	Eh
One Electron Energy	-6616.42363829	Eh
Two Electron Energy	2890.66494465	Eh
Potential Energy	-2517.19512244	Eh
Kinetic Energy	1256.03600396	Eh
Virial Ratio	2.00407880
Dispersion correction	-0.025520228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.27625	41.19864	-2.07761
y	-27.58670	26.66850	-0.91820
z	0.44358	1.19963	1.64321
μ [Debye]			7.12598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15911848	Eh
Final Single Point Energy	-1261.1846387
Nuclear Repulsion	2464.59957517	Eh
Dispersion correction	-0.025520228	Eh

Report data

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