dodemorph_cis_CONF50_gas

Title:	dodemorph_cis_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438123
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H35NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
dodemorph_cis_CONF50_gas
O	-4.168261	-0.180060	0.823185
N	-1.751155	0.069384	-0.595792
C	-0.473073	0.543420	-1.119369
C	0.434039	-0.616941	-1.570741
C	0.238071	1.559257	-0.210976
C	-1.764796	-0.347565	0.789662
C	-2.863498	0.955860	-0.856479
C	-3.085315	-1.034626	1.111159
C	-4.175563	0.262360	-0.514187
C	1.233005	-1.389779	-0.518203
C	1.417647	2.274844	-0.875816
C	2.410448	-2.148664	-1.133011
C	2.453706	2.832855	0.102889
C	3.420376	-2.707685	-0.123649
C	3.135381	1.779983	0.978753
C	4.580570	-1.791324	0.282960
C	3.856146	0.677924	0.206267
C	4.218512	-0.528565	1.071854
C	-3.179198	-1.423655	2.571497
C	-5.368610	1.177052	-0.693803
H	-0.728047	1.068678	-2.047447
H	1.148642	-0.205969	-2.290795
H	-0.187143	-1.309332	-2.144254
H	0.568243	1.056606	0.700214
H	-0.486215	2.309423	0.122281
H	-1.633123	0.495058	1.491454
H	-0.950679	-1.049487	0.976113
H	-2.872961	1.215075	-1.918650
H	-2.804365	1.904577	-0.291025
H	-3.151821	-1.938656	0.484110
H	-4.273664	-0.604630	-1.187584
H	0.592648	-2.108148	0.001318
H	1.598915	-0.712379	0.255050
H	1.036511	3.094137	-1.491684
H	1.921771	1.606763	-1.576917
H	2.935156	-1.502407	-1.845269
H	2.009345	-2.970109	-1.733940
H	1.978494	3.575307	0.751196
H	3.213982	3.375300	-0.467365
H	3.864229	-3.613961	-0.544062
H	2.890109	-3.035496	0.777437
H	2.392641	1.320438	1.638357
H	3.841310	2.277757	1.649936
H	5.148114	-1.511848	-0.611633
H	5.265834	-2.393843	0.885030
H	4.763591	1.079762	-0.256335
H	3.235285	0.346180	-0.626124
H	3.389051	-0.758484	1.749935
H	5.053972	-0.254920	1.722467
H	-3.084564	-0.549950	3.217787
H	-4.134228	-1.901803	2.787271
H	-2.386649	-2.125633	2.832237
H	-5.289999	2.056550	-0.053270
H	-5.439303	1.515792	-1.727819
H	-6.295822	0.660851	-0.446733

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	C9	1.408671
O1	C8	1.409249
N2	C6	1.446899
N2	C7	1.446065
N2	C3	1.460252
C3	H21	1.096465
C3	C5	1.537149
C3	C4	1.540463
C4	H23	1.092790
C4	C10	1.530837
C4	H22	1.094547
C5	H25	1.094714
C5	H24	1.091759
C5	C11	1.531495
C6	H27	1.090983
C6	C8	1.522887
C6	H26	1.104474
C7	C9	1.523030
C7	H28	1.093384
C7	H29	1.106028
C8	C19	1.514181
C8	H30	1.102218
C9	C20	1.514029
C9	H31	1.102161
C10	H32	1.093624
C10	C12	1.529793
C10	H33	1.091183
C11	H35	1.091795
C11	H34	1.093526
C11	C13	1.530574
C12	C14	1.533385
C12	H36	1.095572
C12	H37	1.093970
C13	C15	1.529823
C13	H38	1.094241
C13	H39	1.094283
C14	H41	1.095719
C14	C16	1.533329
C14	H40	1.093201
C15	H43	1.093893
C15	C17	1.526686
C15	H42	1.094496
C16	C18	1.532319
C16	H45	1.093208
C16	H44	1.095678
C17	H46	1.094957
C17	H47	1.090136
C17	C18	1.528452
C18	H49	1.093697
C18	H48	1.095747
C19	H50	1.090874
C19	H51	1.089617
C19	H52	1.090363
C20	H55	1.089600
C20	H54	1.090381
C20	H53	1.090862

Total SCF energy

	Value	Units
Total Energy	-837.05647619	Eh
Nuclear Repulsion	1746.94338512	Eh
Electronic Energy	-2583.99986130	Eh
One Electron Energy	-4603.83401845	Eh
Two Electron Energy	2019.83415715	Eh
Potential Energy	-1669.88204173	Eh
Kinetic Energy	832.82556555	Eh
Virial Ratio	2.00508019
Dispersion correction	-0.029349205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.25288	-11.73977	0.51311
y	0.45313	-0.36728	0.08585
z	0.78943	-1.02672	-0.23729
μ [Debye]			1.45342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05647619	Eh
Final Single Point Energy	-837.08582539
Nuclear Repulsion	1746.94338512	Eh
Dispersion correction	-0.029349205	Eh

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