dodemorph_cis_CONF213_gas

Title:	dodemorph_cis_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438134
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_CONF213_gas
O	-4.457499	-0.083590	0.446231
N	-1.662280	-0.083610	-0.122371
C	-0.446134	-0.286580	-0.916874
C	0.471118	-1.339337	-0.277744
C	0.285107	1.059486	-1.095358
C	-2.569820	0.883687	-0.711689
C	-2.394434	-1.306380	0.147155
C	-3.784860	1.120752	0.172936
C	-3.605704	-1.038399	1.029856
C	0.999732	-0.979352	1.108634
C	1.705108	0.979883	-1.649489
C	2.107256	-1.913276	1.600691
C	2.530654	2.233594	-1.369203
C	3.474652	-1.814978	0.909379
C	4.042322	2.013408	-1.485050
C	4.391370	-0.670078	1.366027
C	4.569077	0.787365	-0.731207
C	4.152421	0.704775	0.737106
C	-4.772347	2.068205	-0.476667
C	-4.411607	-2.297533	1.272089
H	-0.714443	-0.668452	-1.921139
H	1.297844	-1.518902	-0.966851
H	-0.035687	-2.306151	-0.231273
H	0.307809	1.552801	-0.118370
H	-0.294703	1.716060	-1.747045
H	-2.908057	0.567507	-1.716905
H	-2.068170	1.843513	-0.829643
H	-1.759274	-2.012064	0.682845
H	-2.724416	-1.806742	-0.782677
H	-3.422725	1.562105	1.116290
H	-3.230609	-0.655602	1.993565
H	0.170899	-1.004581	1.820735
H	1.351489	0.053303	1.125410
H	1.686564	0.768450	-2.723169
H	2.222202	0.137945	-1.197263
H	1.748655	-2.943533	1.504788
H	2.253651	-1.756268	2.673925
H	2.299937	2.585865	-0.359426
H	2.230900	3.047911	-2.034369
H	3.350283	-1.791972	-0.178014
H	4.003251	-2.751030	1.107000
H	4.551411	2.911918	-1.124124
H	4.321549	1.915436	-2.538255
H	5.428435	-0.957985	1.165889
H	4.318345	-0.583283	2.454591
H	5.661479	0.781079	-0.789680
H	4.255394	-0.118361	-1.257010
H	3.102693	0.977927	0.853533
H	4.709140	1.457183	1.303893
H	-5.127080	1.673123	-1.429593
H	-5.637485	2.227362	0.166239
H	-4.309856	3.038014	-0.661632
H	-5.276647	-2.089409	1.901103
H	-4.769998	-2.722147	0.333482
H	-3.804789	-3.050213	1.775999

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	C8	1.406262
O1	C9	1.406355
N2	C6	1.451409
N2	C7	1.450469
N2	C3	1.466780
C3	C4	1.535622
C3	H21	1.107413
C3	C5	1.542227
C4	H22	1.091141
C4	C10	1.526783
C4	H23	1.092584
C5	H25	1.091771
C5	H24	1.094706
C5	C11	1.526368
C6	H27	1.089418
C6	H26	1.106722
C6	C8	1.521540
C7	H28	1.090129
C7	H29	1.106272
C7	C9	1.522547
C8	H30	1.102656
C8	C19	1.514854
C9	H31	1.102708
C9	C20	1.514455
C10	H33	1.091050
C10	C12	1.530014
C10	H32	1.093018
C11	H35	1.086625
C11	C13	1.527049
C11	H34	1.094457
C12	H37	1.094493
C12	H36	1.095090
C12	C14	1.535365
C13	C15	1.532006
C13	H39	1.093348
C13	H38	1.094063
C14	H41	1.093007
C14	H40	1.094724
C14	C16	1.536130
C15	H42	1.093965
C15	H43	1.093987
C15	C17	1.532622
C16	H45	1.094458
C16	H44	1.094737
C16	C18	1.530640
C17	H46	1.093984
C17	C18	1.528518
C17	H47	1.093255
C18	H48	1.090915
C18	H49	1.094213
C19	H52	1.090247
C19	H51	1.089552
C19	H50	1.090868
C20	H53	1.089618
C20	H55	1.090266
C20	H54	1.090745

Total SCF energy

	Value	Units
Total Energy	-837.05696496	Eh
Nuclear Repulsion	1740.75773188	Eh
Electronic Energy	-2577.81469684	Eh
One Electron Energy	-4591.41222781	Eh
Two Electron Energy	2013.59753097	Eh
Potential Energy	-1669.87546496	Eh
Kinetic Energy	832.81850000	Eh
Virial Ratio	2.00508930
Dispersion correction	-0.029151753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.33313	-11.81977	0.51336
y	0.06966	-0.06431	0.00536
z	-0.62402	0.53402	-0.09000
μ [Debye]			1.32483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05696496	Eh
Final Single Point Energy	-837.08611672
Nuclear Repulsion	1740.75773188	Eh
Dispersion correction	-0.029151753	Eh

Report data

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