meptyl-dinocap_CONF439_gas

Title:	meptyl-dinocap_CONF439_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422093
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_CONF439_gas
O	-0.334796	1.138426	1.583269
O	0.796647	3.513328	1.061515
O	1.716167	3.575967	-0.871458
O	4.830779	0.015735	-1.715341
O	4.371345	-1.957516	-1.021896
O	-1.376353	1.755237	-0.307148
N	1.331057	2.998440	0.111361
N	4.154749	-0.774499	-1.107179
C	0.162710	-1.649827	1.698646
C	-0.454782	-2.665947	0.730800
C	-1.354403	-2.049070	-0.331446
C	-1.935625	-3.086783	-1.283773
C	1.042598	-0.665927	0.959854
C	-2.847210	-2.474020	-2.339814
C	0.939983	-2.344492	2.816601
C	-3.359343	-3.466663	-3.379621
C	0.750543	0.696794	0.902391
C	2.176207	-1.125300	0.303236
C	1.576056	1.557804	0.171715
C	2.974759	-0.257890	-0.416015
C	2.683193	1.088372	-0.503790
C	-4.254881	-4.559281	-2.810925
C	-1.364578	1.708356	0.886965
C	-2.389936	2.191290	1.814311
C	-3.498920	2.767901	1.353485
C	-4.586013	3.313485	2.205237
H	-0.657869	-1.102196	2.164355
H	-1.031996	-3.385591	1.320075
H	0.338901	-3.249061	0.250353
H	-0.802256	-1.301172	-0.909134
H	-2.170811	-1.505168	0.156053
H	-2.480046	-3.840064	-0.705868
H	-1.116714	-3.620504	-1.779015
H	-3.698779	-1.991387	-1.848005
H	-2.305534	-1.672720	-2.851486
H	1.756881	-2.955220	2.428922
H	1.365235	-1.624409	3.515331
H	0.279696	-3.005914	3.378288
H	-3.911112	-2.916988	-4.146439
H	-2.507771	-3.922544	-3.893925
H	2.429702	-2.175790	0.340598
H	3.303896	1.760567	-1.077653
H	-5.108430	-4.133070	-2.280284
H	-4.647241	-5.198677	-3.601911
H	-3.722327	-5.204070	-2.111320
H	-2.207089	2.082244	2.876132
H	-3.624546	2.860612	0.279257
H	-5.536656	2.831117	1.970074
H	-4.387055	3.184355	3.267549
H	-4.723835	4.378409	2.008356

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	1.355210
O1	C23	1.367520
O2	N7	1.205610
O3	N7	1.203237
O4	N8	1.204719
O5	N8	1.205702
O6	C23	1.195091
N7	C19	1.462566
N8	C20	1.461838
C9	C15	1.528573
C9	H27	1.090933
C9	C10	1.533141
C9	C13	1.512639
C10	H28	1.094673
C10	H29	1.095803
C10	C11	1.522571
C11	C12	1.523678
C11	H31	1.095448
C11	H30	1.094505
C12	H33	1.095782
C12	H32	1.094441
C12	C14	1.523709
C13	C17	1.394850
C13	C18	1.388251
C14	H34	1.095436
C14	C16	1.526047
C14	H35	1.094213
C15	H37	1.089763
C15	H36	1.091149
C15	H38	1.090390
C16	H40	1.094308
C16	C22	1.522898
C16	H39	1.092978
C17	C19	1.398820
C18	H41	1.081289
C18	C20	1.381089
C19	C21	1.379285
C20	C21	1.380267
C21	H42	1.080017
C22	H43	1.091687
C22	H44	1.090152
C22	H45	1.090327
C23	C24	1.464430
C24	H46	1.082953
C24	C25	1.332174
C25	H47	1.085515
C25	C26	1.484895
C26	H49	1.088469
C26	H50	1.091705
C26	H48	1.091651

Total SCF energy

	Value	Units
Total Energy	-1261.15907050	Eh
Nuclear Repulsion	2423.44298554	Eh
Electronic Energy	-3684.60205604	Eh
One Electron Energy	-6534.13841552	Eh
Two Electron Energy	2849.53635948	Eh
Potential Energy	-2517.20090397	Eh
Kinetic Energy	1256.04183347	Eh
Virial Ratio	2.00407410
Dispersion correction	-0.024249669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.82983	41.69444	-2.13539
y	-32.83682	32.08296	-0.75385
z	-1.06149	2.66616	1.60468
μ [Debye]			7.05466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.1590705	Eh
Final Single Point Energy	-1261.18332017
Nuclear Repulsion	2423.44298554	Eh
Dispersion correction	-0.024249669	Eh

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