dodemorph_cis_CONF15_gas

Title:	dodemorph_cis_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438142
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_CONF15_gas
O	-4.269492	-0.167212	0.364868
N	-1.550033	-0.111198	-0.342574
C	-0.198309	0.330796	-0.648463
C	0.847008	-0.622640	-0.084690
C	0.145383	1.773275	-0.224045
C	-1.964583	0.036122	1.035501
C	-2.561788	0.409973	-1.232731
C	-3.297101	-0.667856	1.253942
C	-3.887910	-0.296023	-0.985656
C	0.872257	-2.025527	-0.665542
C	1.370677	2.348626	-0.964048
C	2.049568	-2.859811	-0.150432
C	2.489586	2.880617	-0.064753
C	3.416120	-2.178882	-0.328407
C	3.282349	1.820574	0.701900
C	3.880541	-1.354842	0.881777
C	4.200240	0.973373	-0.180233
C	4.843572	-0.216685	0.536760
C	-3.817208	-0.481140	2.663904
C	-5.002895	0.265864	-1.842354
H	-0.118259	0.287274	-1.742555
H	0.757594	-0.670643	1.006717
H	1.814614	-0.161881	-0.270320
H	0.315780	1.796642	0.858108
H	-0.717476	2.421714	-0.396687
H	-2.070198	1.092763	1.339123
H	-1.220122	-0.414478	1.695696
H	-2.252473	0.230151	-2.266096
H	-2.714113	1.499491	-1.124277
H	-3.138875	-1.741570	1.060931
H	-3.743445	-1.361914	-1.226682
H	0.946991	-1.952491	-1.756439
H	-0.071351	-2.536424	-0.461431
H	1.043034	3.163635	-1.613178
H	1.782126	1.599047	-1.647930
H	2.044338	-3.818781	-0.673949
H	1.898300	-3.100621	0.907377
H	2.056881	3.588577	0.648490
H	3.185735	3.464035	-0.675747
H	3.380685	-1.550770	-1.225201
H	4.179188	-2.931546	-0.541766
H	2.592631	1.185115	1.264913
H	3.897117	2.318279	1.457904
H	4.365791	-2.028211	1.593713
H	3.020762	-0.951076	1.420887
H	4.990501	1.620866	-0.571980
H	3.661020	0.618213	-1.063749
H	5.320071	0.141868	1.454554
H	5.653458	-0.612515	-0.083874
H	-3.969581	0.574792	2.890696
H	-4.767276	-0.996882	2.799997
H	-3.109957	-0.885671	3.388545
H	-5.157479	1.327010	-1.642845
H	-4.766172	0.149986	-2.900350
H	-5.940733	-0.254604	-1.650656

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	1.409295
O1	C8	1.409483
N2	C6	1.446598
N2	C3	1.454677
N2	C7	1.444869
C3	C4	1.523013
C3	C5	1.542401
C3	H21	1.097880
C4	H23	1.087667
C4	C10	1.518591
C4	H22	1.096115
C5	H24	1.095735
C5	H25	1.093071
C5	C11	1.542718
C6	H26	1.104460
C6	H27	1.092300
C6	C8	1.522795
C7	H29	1.105448
C7	H28	1.093552
C7	C9	1.522523
C8	H30	1.102339
C8	C19	1.514387
C9	H31	1.102310
C9	C20	1.514213
C10	C12	1.532132
C10	H32	1.095890
C10	H33	1.092279
C11	H34	1.092227
C11	H35	1.094922
C11	C13	1.530916
C12	H37	1.095368
C12	H36	1.092575
C12	C14	1.537141
C13	C15	1.529680
C13	H38	1.094146
C13	H39	1.094675
C14	H40	1.095454
C14	H41	1.092839
C14	C16	1.535993
C15	C17	1.529193
C15	H43	1.094163
C15	H42	1.093848
C16	H44	1.093502
C16	H45	1.092193
C16	C18	1.530316
C17	H46	1.094178
C17	H47	1.094302
C17	C18	1.531076
C18	H49	1.094433
C18	H48	1.094512
C19	H51	1.089560
C19	H52	1.090392
C19	H50	1.090708
C20	H53	1.090748
C20	H54	1.090331
C20	H55	1.089576

Total SCF energy

	Value	Units
Total Energy	-837.06001377	Eh
Nuclear Repulsion	1748.50754629	Eh
Electronic Energy	-2585.56756006	Eh
One Electron Energy	-4606.99639763	Eh
Two Electron Energy	2021.42883758	Eh
Potential Energy	-1669.88752783	Eh
Kinetic Energy	832.82751407	Eh
Virial Ratio	2.00508208
Dispersion correction	-0.029191944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.87711	-11.37197	0.50514
y	1.21084	-1.12957	0.08127
z	0.50613	-0.62314	-0.11701
μ [Debye]			1.33405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.06001377	Eh
Final Single Point Energy	-837.08920571
Nuclear Repulsion	1748.50754629	Eh
Dispersion correction	-0.029191944	Eh

Report data

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