meptyl-dinocap_CONF678_gas

Title:	meptyl-dinocap_CONF678_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422051
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_CONF678_gas
O	-0.430196	0.978605	-1.168378
O	0.528714	3.399965	-0.437799
O	1.518909	3.292446	1.459363
O	4.809884	-1.834426	0.594505
O	5.095699	0.055078	1.561003
O	-1.282276	1.329439	0.878967
N	1.153255	2.820529	0.415167
N	4.468484	-0.713156	0.877010
C	0.445567	-1.645271	-1.855492
C	-0.922580	-2.077653	-1.312997
C	-0.894753	-2.589064	0.124128
C	-2.132950	-3.403993	0.494959
C	1.214350	-0.688289	-0.967285
C	-3.458319	-2.645038	0.446951
C	0.351658	-1.141518	-3.296800
C	-3.607912	-1.530617	1.479719
C	0.767785	0.599071	-0.660321
C	2.440138	-1.090985	-0.457013
C	1.546926	1.440428	0.136336
C	3.187225	-0.249967	0.347942
C	2.752370	1.019937	0.661906
C	-3.605347	-2.021794	2.920958
C	-1.434150	1.321860	-0.307341
C	-2.659650	1.613135	-1.052732
C	-3.795104	1.872585	-0.404967
C	-5.096101	2.161759	-1.058869
H	1.054491	-2.555229	-1.883390
H	-1.275873	-2.881026	-1.968773
H	-1.652924	-1.273940	-1.424344
H	-0.762405	-1.755379	0.820000
H	-0.014403	-3.226479	0.259105
H	-1.991685	-3.832294	1.490664
H	-2.198361	-4.260028	-0.184209
H	-3.607567	-2.228759	-0.553844
H	-4.272101	-3.363339	0.588330
H	-0.069654	-1.920638	-3.933221
H	-0.284023	-0.262727	-3.387555
H	1.334911	-0.888669	-3.693758
H	-2.821827	-0.783293	1.352706
H	-4.548074	-1.006101	1.285198
H	2.808903	-2.080860	-0.686603
H	3.335300	1.674531	1.293079
H	-3.788881	-1.202184	3.615628
H	-4.379576	-2.773852	3.085071
H	-2.650251	-2.467576	3.200117
H	-2.613729	1.600409	-2.134749
H	-3.781695	1.872895	0.680414
H	-5.468412	3.140352	-0.749975
H	-5.029277	2.146084	-2.145137
H	-5.848224	1.433831	-0.748054

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	1.355480
O1	C23	1.366431
O2	N7	1.205549
O3	N7	1.202811
O4	N8	1.205657
O5	N8	1.204752
O6	C23	1.196014
N7	C19	1.461986
N8	C20	1.461534
C9	C10	1.533976
C9	C13	1.515174
C9	H27	1.095258
C9	C15	1.529691
C10	C11	1.525662
C10	H29	1.091675
C10	H28	1.095567
C11	H31	1.095232
C11	H30	1.093976
C11	C12	1.527991
C12	C14	1.528045
C12	H33	1.094689
C12	H32	1.093081
C13	C17	1.396762
C13	C18	1.387479
C14	H35	1.094617
C14	H34	1.094145
C14	C16	1.526736
C15	H36	1.090671
C15	H38	1.090089
C15	H37	1.088394
C16	C22	1.522640
C16	H39	1.092042
C16	H40	1.094011
C17	C19	1.396282
C18	H41	1.080996
C18	C20	1.383258
C19	C21	1.380627
C20	C21	1.378524
C21	H42	1.080130
C22	H43	1.089959
C22	H45	1.090348
C22	H44	1.091767
C23	C24	1.463659
C24	C25	1.332730
C24	H46	1.083066
C25	H47	1.085464
C25	C26	1.484521
C26	H49	1.088434
C26	H48	1.091639
C26	H50	1.091867

Total SCF energy

	Value	Units
Total Energy	-1261.15499190	Eh
Nuclear Repulsion	2504.67569965	Eh
Electronic Energy	-3765.83069155	Eh
One Electron Energy	-6696.44425827	Eh
Two Electron Energy	2930.61356672	Eh
Potential Energy	-2517.18735491	Eh
Kinetic Energy	1256.03236301	Eh
Virial Ratio	2.00407842
Dispersion correction	-0.028196939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.25511	44.00036	-2.25474
y	-25.68258	24.79909	-0.88349
z	-5.49079	3.91865	-1.57214
μ [Debye]			7.33874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1549919	Eh
Final Single Point Energy	-1261.18318884
Nuclear Repulsion	2504.67569965	Eh
Dispersion correction	-0.028196939	Eh

Report data

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