meptyl-dinocap_CONF114_gas

Title:	meptyl-dinocap_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422226
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_CONF114_gas
O	-0.319654	1.076911	1.651060
O	0.725173	3.486383	1.087086
O	1.535998	3.572366	-0.893156
O	4.730044	0.112990	-1.869548
O	4.371568	-1.870639	-1.147116
O	-1.448029	1.683409	-0.192501
N	1.223775	2.986066	0.109920
N	4.109657	-0.696533	-1.228379
C	0.285262	-1.691520	1.764712
C	-0.362731	-2.720213	0.830925
C	-1.348928	-2.125378	-0.165553
C	-1.957950	-3.176536	-1.084496
C	1.093007	-0.682256	0.978919
C	-2.961695	-2.600771	-2.074676
C	1.147861	-2.369429	2.829259
C	-3.551497	-3.649672	-3.008979
C	0.750662	0.669081	0.927186
C	2.210028	-1.106449	0.271928
C	1.514525	1.553751	0.158469
C	2.945270	-0.216669	-0.486501
C	2.605246	1.118722	-0.564784
C	-4.555330	-3.069112	-3.994283
C	-1.387283	1.631384	0.999768
C	-2.381196	2.094906	1.969957
C	-3.508529	2.671901	1.556708
C	-4.566443	3.202250	2.453614
H	-0.518957	-1.167902	2.283723
H	-0.877779	-3.461450	1.450145
H	0.415663	-3.274372	0.294383
H	-0.858727	-1.358301	-0.772843
H	-2.147649	-1.610284	0.378981
H	-2.444357	-3.952100	-0.482822
H	-1.156629	-3.682254	-1.633979
H	-3.770694	-2.105967	-1.526553
H	-2.479425	-1.815973	-2.666815
H	1.597577	-1.640721	3.503360
H	0.540833	-3.048774	3.428276
H	1.954318	-2.958470	2.389830
H	-2.742213	-4.140058	-3.558259
H	-4.030574	-4.435137	-2.416500
H	2.501243	-2.147421	0.301836
H	3.177172	1.809061	-1.167094
H	-4.959796	-3.836584	-4.654350
H	-5.395801	-2.604288	-3.476315
H	-4.095391	-2.304328	-4.621945
H	-2.159183	1.973735	3.022971
H	-3.672787	2.777751	0.488895
H	-4.706934	4.271147	2.282879
H	-5.525402	2.727682	2.238853
H	-4.334672	3.051400	3.506255

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	1.354952
O1	C23	1.368011
O2	N7	1.205726
O3	N7	1.203076
O4	N8	1.204701
O5	N8	1.205706
O6	C23	1.194949
N7	C19	1.462333
N8	C20	1.461660
C9	C15	1.528692
C9	H27	1.091016
C9	C10	1.532991
C9	C13	1.512791
C10	H28	1.094596
C10	H29	1.095841
C10	C11	1.522952
C11	C12	1.523252
C11	H31	1.095351
C11	H30	1.094306
C12	H33	1.095353
C12	C14	1.522979
C12	H32	1.095492
C13	C17	1.394987
C13	C18	1.388349
C14	H34	1.095331
C14	C16	1.523477
C14	H35	1.095044
C15	H36	1.089804
C15	H38	1.091073
C15	H37	1.090327
C16	H40	1.094304
C16	H39	1.094133
C16	C22	1.521695
C17	C19	1.398947
C18	H41	1.081353
C18	C20	1.381124
C19	C21	1.379136
C20	C21	1.380222
C21	H42	1.080021
C22	H45	1.091054
C22	H44	1.091212
C22	H43	1.090089
C23	C24	1.464234
C24	H46	1.082964
C24	C25	1.332133
C25	H47	1.085546
C25	C26	1.484888
C26	H50	1.088360
C26	H48	1.091526
C26	H49	1.091302

Total SCF energy

	Value	Units
Total Energy	-1261.16038345	Eh
Nuclear Repulsion	2420.45698877	Eh
Electronic Energy	-3681.61737222	Eh
One Electron Energy	-6528.17417873	Eh
Two Electron Energy	2846.55680651	Eh
Potential Energy	-2517.20401428	Eh
Kinetic Energy	1256.04363083	Eh
Virial Ratio	2.00407371
Dispersion correction	-0.023968151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.54138	41.51181	-2.02957
y	-30.89851	30.08030	-0.81820
z	-1.43785	3.16546	1.72761
μ [Debye]			7.08668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.16038345	Eh
Final Single Point Energy	-1261.1843516
Nuclear Repulsion	2420.45698877	Eh
Dispersion correction	-0.023968151	Eh

Report data

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