meptyl-dinocap_CONF2335_gas

Title:	meptyl-dinocap_CONF2335_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422136
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_CONF2335_gas
O	-0.525120	1.347657	-0.002625
O	0.654215	3.675773	0.468570
O	2.361620	3.850392	-0.813044
O	4.893851	-1.694888	0.058324
O	5.605474	0.317064	-0.117809
O	-0.671635	1.267950	2.236791
N	1.583778	3.217176	-0.145030
N	4.728734	-0.503465	-0.021426
C	-0.127603	-1.500075	0.222791
C	-0.080440	-2.456467	-0.978034
C	-1.263992	-3.415540	-1.075622
C	-2.614450	-2.727561	-1.240021
C	0.991956	-0.489582	0.132206
C	-3.758106	-3.707767	-1.466814
C	-0.080022	-2.233073	1.563562
C	-5.106861	-3.023436	-1.649613
C	0.749297	0.880962	0.051227
C	2.312202	-0.919490	0.116391
C	1.813404	1.776172	-0.061321
C	3.350469	-0.014303	-0.000389
C	3.122093	1.342295	-0.110473
C	-6.246998	-4.007392	-1.867010
C	-1.157165	1.577888	1.190653
C	-2.467084	2.191030	0.955519
C	-3.282353	2.452567	1.975791
C	-4.622975	3.079357	1.850373
H	-1.075533	-0.964115	0.172262
H	0.844224	-3.041077	-0.942427
H	-0.028965	-1.864857	-1.897266
H	-1.290274	-4.077151	-0.204650
H	-1.094357	-4.070949	-1.934944
H	-2.562587	-2.026832	-2.080851
H	-2.841581	-2.120172	-0.357649
H	-3.541427	-4.322798	-2.346830
H	-3.814313	-4.402887	-0.622062
H	-0.079269	-1.527952	2.393384
H	-0.947457	-2.882561	1.681640
H	0.810207	-2.859208	1.649909
H	-5.320240	-2.403305	-0.773608
H	-5.050355	-2.334832	-2.498037
H	2.534573	-1.974727	0.193887
H	3.935975	2.043723	-0.220810
H	-6.352011	-4.685495	-1.018637
H	-7.199891	-3.494303	-1.997369
H	-6.079160	-4.618559	-2.755185
H	-2.741559	2.430200	-0.064360
H	-2.951977	2.199717	2.978383
H	-5.391138	2.430177	2.274913
H	-4.660928	4.012359	2.415940
H	-4.886373	3.294657	0.816463

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	1.358250
O1	C23	1.369817
O2	N7	1.204535
O3	N7	1.205091
O4	N8	1.205451
O5	N8	1.204670
O6	C23	1.194239
N7	C19	1.461584
N8	C20	1.462647
C9	H27	1.090127
C9	C13	1.510865
C9	C15	1.528796
C9	C10	1.535868
C10	H29	1.094367
C10	H28	1.094550
C10	C11	1.526480
C11	C12	1.524493
C11	H30	1.094080
C11	H31	1.093970
C12	C14	1.523216
C12	H32	1.095767
C12	H33	1.095030
C13	C17	1.394214
C13	C18	1.388568
C14	H35	1.095425
C14	C16	1.523438
C14	H34	1.095281
C15	H36	1.088945
C15	H38	1.091791
C15	H37	1.090055
C16	H39	1.094293
C16	C22	1.521625
C16	H40	1.094163
C17	C19	1.395131
C18	H41	1.081194
C18	C20	1.382389
C19	C21	1.379613
C20	C21	1.380084
C21	H42	1.080083
C22	H44	1.090073
C22	H45	1.091123
C22	H43	1.091141
C23	C24	1.465305
C24	H46	1.082909
C24	C25	1.331923
C25	C26	1.485215
C25	H47	1.085482
C26	H49	1.091696
C26	H48	1.091670
C26	H50	1.088440

Total SCF energy

	Value	Units
Total Energy	-1261.15881166	Eh
Nuclear Repulsion	2386.47228693	Eh
Electronic Energy	-3647.63109859	Eh
One Electron Energy	-6460.00987718	Eh
Two Electron Energy	2812.37877859	Eh
Potential Energy	-2517.20112176	Eh
Kinetic Energy	1256.04231010	Eh
Virial Ratio	2.00407351
Dispersion correction	-0.023692370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.08316	53.45387	-2.62929
y	-35.19822	34.39507	-0.80315
z	-5.85399	5.77777	-0.07622
μ [Debye]			6.99064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15881166	Eh
Final Single Point Energy	-1261.18250403
Nuclear Repulsion	2386.47228693	Eh
Dispersion correction	-0.023692370	Eh

Report data

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