dodemorph_trans_CONF2_gas

Title:	dodemorph_trans_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438050
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_trans_CONF2_gas
O	4.143349	-0.188747	0.826329
N	1.484755	-0.055638	-0.059877
C	0.114282	-0.358980	-0.454368
C	-0.166181	-1.847140	-0.728987
C	-0.308860	0.540141	-1.619842
C	1.789370	-0.338897	1.323797
C	2.519687	-0.600398	-0.912120
C	3.134015	0.280293	1.695270
C	3.868933	0.002461	-0.544462
C	-1.653305	-2.201343	-0.678569
C	-0.487518	2.007907	-1.233145
C	-2.251963	-2.174721	0.728508
C	-1.636991	2.273532	-0.259516
C	-3.777429	-2.066714	0.758232
C	-3.028190	1.988369	-0.827619
C	-4.332747	-0.754921	0.200860
C	-4.107565	1.795887	0.239790
C	-3.974029	0.486210	1.019060
C	3.070733	1.802063	1.758157
C	5.001864	-0.632495	-1.324257
H	-0.494216	-0.076311	0.409929
H	0.367963	-2.462062	0.003584
H	0.237946	-2.123387	-1.707899
H	-1.233213	0.157993	-2.058710
H	0.431800	0.468881	-2.421985
H	1.823970	-1.421476	1.539286
H	1.009264	0.087929	1.960128
H	2.305650	-0.363515	-1.957002
H	2.592761	-1.700102	-0.838089
H	3.418331	-0.092053	2.684029
H	3.831433	1.076151	-0.781642
H	-1.802971	-3.196492	-1.106209
H	-2.203227	-1.522942	-1.335420
H	-0.643738	2.598696	-2.141027
H	0.446383	2.364186	-0.791910
H	-1.822273	-1.352054	1.305971
H	-1.947583	-3.081674	1.258425
H	-1.595191	3.317917	0.062460
H	-1.476992	1.692161	0.652443
H	-4.122558	-2.194268	1.788870
H	-4.205492	-2.900958	0.193801
H	-3.000110	1.102696	-1.467814
H	-3.313783	2.810191	-1.490134
H	-5.421867	-0.829707	0.134785
H	-3.994212	-0.633010	-0.831319
H	-5.094856	1.833655	-0.230863
H	-4.075723	2.638856	0.936877
H	-4.612066	0.522528	1.906431
H	-2.953911	0.405599	1.403732
H	2.664750	2.236389	0.845545
H	2.427341	2.116194	2.581440
H	4.061306	2.221813	1.933158
H	5.063193	-1.703363	-1.126112
H	4.854664	-0.492360	-2.395590
H	5.958133	-0.183852	-1.056849

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	1.411004
O1	C8	1.412024
N2	C6	1.444846
N2	C3	1.458025
N2	C7	1.447123
C3	C4	1.539057
C3	C5	1.531600
C3	H21	1.094158
C4	H22	1.095490
C4	H23	1.094486
C4	C10	1.529555
C5	C11	1.528329
C5	H25	1.094115
C5	H24	1.092278
C6	H26	1.104360
C6	C8	1.526256
C6	H27	1.093464
C7	H29	1.104613
C7	H28	1.092568
C7	C9	1.522851
C8	H30	1.094130
C8	C19	1.524383
C9	H31	1.100214
C9	C20	1.514854
C10	H33	1.092747
C10	H32	1.093434
C10	C12	1.529368
C11	H35	1.092609
C11	H34	1.094388
C11	C13	1.529640
C12	H37	1.093628
C12	C14	1.529574
C12	H36	1.093105
C13	H38	1.093689
C13	C15	1.529540
C13	H39	1.093280
C14	C16	1.529654
C14	H40	1.094349
C14	H41	1.094433
C15	H42	1.093186
C15	H43	1.093563
C15	C17	1.530184
C16	H44	1.093682
C16	H45	1.093097
C16	C18	1.529227
C17	C18	1.529819
C17	H47	1.094322
C17	H46	1.094388
C18	H49	1.093212
C18	H48	1.093544
C19	H50	1.089184
C19	H51	1.091067
C19	H52	1.089977
C20	H55	1.089605
C20	H54	1.090440
C20	H53	1.090771

Total SCF energy

	Value	Units
Total Energy	-837.06081639	Eh
Nuclear Repulsion	1774.54758068	Eh
Electronic Energy	-2611.60839707	Eh
One Electron Energy	-4659.07536693	Eh
Two Electron Energy	2047.46696986	Eh
Potential Energy	-1669.89801525	Eh
Kinetic Energy	832.83719885	Eh
Virial Ratio	2.00507136
Dispersion correction	-0.030889555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.63924	11.09052	-0.54872
y	1.24313	-1.26590	-0.02277
z	-1.98277	1.83085	-0.15192
μ [Debye]			1.44836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06081639	Eh
Final Single Point Energy	-837.09170595
Nuclear Repulsion	1774.54758068	Eh
Dispersion correction	-0.030889555	Eh

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