dodemorph_trans_CONF5_gas

Title:	dodemorph_trans_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438047
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_CONF5_gas
O	4.364754	0.322533	0.337703
N	1.646245	-0.170518	-0.109028
C	0.234040	-0.218729	-0.465472
C	-0.133352	-1.635307	-0.932344
C	-0.233975	0.850144	-1.476310
C	2.058654	0.903668	0.762312
C	2.603593	-0.327161	-1.178729
C	3.424936	0.584223	1.357986
C	3.969455	-0.668182	-0.588038
C	-1.626739	-1.955334	-0.869763
C	-0.670030	2.193555	-0.882575
C	-2.182758	-2.085283	0.545375
C	-1.910564	2.138260	0.009007
C	-3.703884	-2.228638	0.609285
C	-3.204903	1.812910	-0.731923
C	-4.478788	-1.007619	0.112340
C	-4.397317	1.555407	0.191312
C	-4.302728	0.246572	0.976561
C	3.963849	1.732169	2.186308
C	4.002469	-2.073925	-0.000425
H	-0.291729	-0.051191	0.480465
H	0.419321	-2.349139	-0.314799
H	0.208315	-1.784707	-1.961677
H	-1.058456	0.450138	-2.072132
H	0.565726	1.030436	-2.200742
H	1.332636	1.012610	1.573220
H	2.120408	1.879059	0.246793
H	2.703030	0.583091	-1.795425
H	2.296247	-1.133524	-1.847328
H	3.308051	-0.298266	2.004363
H	4.710932	-0.612227	-1.390778
H	-1.808523	-2.892541	-1.404313
H	-2.183009	-1.196138	-1.425839
H	-0.858477	2.890834	-1.705389
H	0.153721	2.629557	-0.313271
H	-1.875978	-1.227799	1.150510
H	-1.722684	-2.954156	1.025255
H	-2.029335	3.103948	0.509579
H	-1.747939	1.416622	0.814696
H	-3.996195	-2.443143	1.641867
H	-4.004924	-3.104233	0.025472
H	-3.059598	0.945523	-1.381879
H	-3.441290	2.642523	-1.404912
H	-5.541592	-1.257964	0.060597
H	-4.189981	-0.797263	-0.920629
H	-5.318095	1.551260	-0.400050
H	-4.494094	2.392607	0.889536
H	-5.057367	0.243991	1.767261
H	-3.344425	0.215066	1.500912
H	4.076280	2.633535	1.582298
H	3.287918	1.957879	3.011804
H	4.937294	1.484644	2.608585
H	4.951124	-2.260888	0.503316
H	3.191115	-2.242120	0.707071
H	3.899184	-2.812427	-0.797169

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	1.411636
O1	C9	1.412365
N2	C6	1.443326
N2	C3	1.457292
N2	C7	1.444061
C3	H21	1.095125
C3	C4	1.536112
C3	C5	1.543801
C4	H23	1.094798
C4	H22	1.093785
C4	C10	1.528574
C5	H25	1.093997
C5	H24	1.093059
C5	C11	1.532129
C6	H26	1.093866
C6	C8	1.524336
C6	H27	1.104971
C7	C9	1.526693
C7	H29	1.091654
C7	H28	1.103975
C8	C19	1.514703
C8	H30	1.100115
C9	C20	1.523973
C9	H31	1.094217
C10	H33	1.093177
C10	H32	1.094142
C10	C12	1.525995
C11	H34	1.094867
C11	C13	1.528692
C11	H35	1.092140
C12	H36	1.093426
C12	H37	1.094026
C12	C14	1.529202
C13	H38	1.094181
C13	H39	1.093775
C13	C15	1.526481
C14	C16	1.529156
C14	H40	1.094387
C14	H41	1.094591
C15	H43	1.094098
C15	H42	1.093580
C15	C17	1.529876
C16	H44	1.093116
C16	H45	1.093016
C16	C18	1.533255
C17	H46	1.094330
C17	H47	1.094434
C17	C18	1.529252
C18	H48	1.093020
C18	H49	1.092832
C19	H50	1.090839
C19	H52	1.089579
C19	H51	1.090537
C20	H53	1.090255
C20	H54	1.089557
C20	H55	1.091263

Total SCF energy

	Value	Units
Total Energy	-837.05786485	Eh
Nuclear Repulsion	1762.11123931	Eh
Electronic Energy	-2599.16910416	Eh
One Electron Energy	-4634.18467114	Eh
Two Electron Energy	2035.01556698	Eh
Potential Energy	-1669.88705425	Eh
Kinetic Energy	832.82918939	Eh
Virial Ratio	2.00507748
Dispersion correction	-0.030533830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.90705	12.28310	-0.62395
y	-0.35355	0.25101	-0.10254
z	0.70743	-0.79851	-0.09109
μ [Debye]			1.62382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.05786485	Eh
Final Single Point Energy	-837.08839868
Nuclear Repulsion	1762.11123931	Eh
Dispersion correction	-0.030533830	Eh

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