dodemorph_cis_CONF17_octanol

Title:	dodemorph_cis_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438102
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_CONF17_octanol
O	-3.971734	0.194634	-0.507757
N	-1.290599	0.115610	0.328594
C	0.024133	-0.282981	0.827617
C	0.031393	-1.623335	1.578249
C	0.642987	0.858869	1.642432
C	-1.707652	-0.554659	-0.883349
C	-2.368849	0.110360	1.294070
C	-2.927296	0.146352	-1.463310
C	-3.584956	0.811159	0.707660
C	1.401338	-2.288868	1.766396
C	0.958107	2.147209	0.871419
C	2.227299	-2.453534	0.481348
C	2.259163	2.154499	0.057157
C	3.199673	-1.296647	0.263443
C	2.180193	1.493313	-1.319235
C	3.786903	-1.165734	-1.139011
C	3.524299	1.257224	-2.005213
C	4.442626	0.203197	-1.374451
C	-3.457964	-0.548812	-2.697712
C	-4.772134	0.774187	1.644714
H	0.624323	-0.427237	-0.071455
H	-0.603796	-2.325463	1.027103
H	-0.434314	-1.504267	2.562512
H	1.555755	0.504912	2.130360
H	-0.036121	1.101424	2.466261
H	-1.946800	-1.622100	-0.727512
H	-0.897737	-0.512708	-1.616482
H	-2.067009	0.642225	2.198811
H	-2.662259	-0.908623	1.601005
H	-2.627943	1.173110	-1.726062
H	-3.308293	1.859287	0.513219
H	1.221112	-3.268080	2.217365
H	1.992117	-1.736644	2.504517
H	1.022404	2.957363	1.602865
H	0.113194	2.402254	0.224546
H	1.553874	-2.541426	-0.379136
H	2.784369	-3.393982	0.513618
H	3.054351	1.702816	0.658651
H	2.569846	3.193725	-0.091804
H	4.018589	-1.378017	0.986596
H	2.697710	-0.366697	0.517660
H	1.565644	2.126647	-1.967167
H	1.646153	0.543424	-1.268535
H	3.002818	-1.328980	-1.887485
H	4.517441	-1.963325	-1.301775
H	4.071066	2.203943	-2.074268
H	3.324904	0.955314	-3.038521
H	4.851003	0.574294	-0.428618
H	5.305912	0.090382	-2.035639
H	-4.327828	-0.027852	-3.100400
H	-2.696399	-0.567560	-3.478019
H	-3.746724	-1.579994	-2.484995
H	-5.631963	1.290502	1.215480
H	-5.069665	-0.251075	1.873327
H	-4.527212	1.270170	2.584627

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	1.416665
O1	C8	1.416426
N2	C7	1.447341
N2	C3	1.461649
N2	C6	1.446375
C3	C5	1.533207
C3	H21	1.090582
C3	C4	1.536245
C4	H23	1.095369
C4	H22	1.095541
C4	C10	1.534628
C5	C11	1.534139
C5	H24	1.093849
C5	H25	1.094858
C6	H26	1.104947
C6	H27	1.093255
C6	C8	1.521612
C7	C9	1.521155
C7	H28	1.092037
C7	H29	1.103913
C8	H30	1.101310
C8	C19	1.512815
C9	C20	1.512888
C9	H31	1.101327
C10	C12	1.536449
C10	H33	1.094894
C10	H32	1.093028
C11	C13	1.534869
C11	H34	1.093388
C11	H35	1.094244
C12	H37	1.093531
C12	H36	1.096202
C12	C14	1.526886
C13	H39	1.094853
C13	H38	1.094594
C13	C15	1.529006
C14	C16	1.526058
C14	H41	1.086922
C14	H40	1.095534
C15	H42	1.094805
C15	H43	1.090898
C15	C17	1.527391
C16	C18	1.536026
C16	H45	1.093768
C16	H44	1.096199
C17	C18	1.533675
C17	H47	1.094821
C17	H46	1.095445
C18	H48	1.095027
C18	H49	1.093234
C19	H50	1.090972
C19	H51	1.090510
C19	H52	1.091772
C20	H55	1.090606
C20	H53	1.090930
C20	H54	1.091765

Solvation input


CPCM Dielectric	-0.01172550Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-837.07506566	Eh
Nuclear Repulsion	1778.39234331	Eh
Electronic Energy	-2615.46740897	Eh
One Electron Energy	-4666.93121585	Eh
Two Electron Energy	2051.46380688	Eh
Potential Energy	-1669.87202930	Eh
Kinetic Energy	832.79696364	Eh
Virial Ratio	2.00513703
Dispersion correction	-0.030548335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.19743	-9.45669	0.74074
y	-1.09960	0.99317	-0.10643
z	-0.17754	0.43633	0.25880
μ [Debye]			2.01268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07506566	Eh
Final Single Point Energy	-837.105614
CPCM Dielectric	-0.0117255	Eh
Nuclear Repulsion	1778.39234331	Eh
Dispersion correction	-0.030548335	Eh

Report data

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