dodemorph_cis_CONF6_octanol

Title:	dodemorph_cis_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438084
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_CONF6_octanol
O	-4.558082	0.158817	0.402849
N	-1.895051	-0.183474	-0.460799
C	-0.458384	0.013487	-0.645235
C	0.267014	-1.338855	-0.630713
C	0.192293	1.031282	0.323600
C	-2.304121	-0.567583	0.875602
C	-2.691674	0.936327	-0.916782
C	-3.783072	-0.922281	0.889205
C	-4.169555	0.577114	-0.893212
C	1.758343	-1.203388	-0.890598
C	1.211562	1.961890	-0.349552
C	2.585686	-2.477064	-0.796174
C	2.280773	2.521061	0.590897
C	4.079624	-2.150354	-0.742979
C	3.325874	1.506715	1.062672
C	4.522451	-1.467802	0.569059
C	4.299920	1.047958	-0.023107
C	5.206077	-0.107335	0.406533
C	-4.271296	-1.253243	2.282278
C	-5.046193	1.746147	-1.286172
H	-0.357185	0.415393	-1.661233
H	-0.196323	-1.997061	-1.372081
H	0.131420	-1.821814	0.342941
H	0.656638	0.491283	1.155652
H	-0.579589	1.655463	0.783326
H	-2.126002	0.227767	1.620625
H	-1.740058	-1.443142	1.203140
H	-2.408812	1.182479	-1.943842
H	-2.536559	1.848015	-0.311838
H	-3.928269	-1.797428	0.236562
H	-4.326598	-0.249247	-1.604130
H	2.160519	-0.500966	-0.163322
H	1.925888	-0.747479	-1.873053
H	0.666869	2.795054	-0.803743
H	1.699052	1.455298	-1.185889
H	2.373906	-3.131255	-1.647476
H	2.307763	-3.043159	0.100275
H	1.790750	2.961571	1.465631
H	2.795930	3.348627	0.091733
H	4.328613	-1.515058	-1.600428
H	4.654699	-3.068520	-0.885738
H	2.821487	0.645082	1.510845
H	3.906739	1.952915	1.876320
H	5.215143	-2.129118	1.095378
H	3.665932	-1.365470	1.242872
H	4.927164	1.899866	-0.304732
H	3.762258	0.770559	-0.934228
H	5.686496	0.160446	1.353858
H	6.020452	-0.211204	-0.317790
H	-3.715578	-2.100421	2.686253
H	-4.140287	-0.409903	2.963023
H	-5.327579	-1.526197	2.277414
H	-4.920322	2.588270	-0.603133
H	-4.793884	2.088113	-2.290734
H	-6.100523	1.465992	-1.290722

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	1.416227
O1	C8	1.416318
N2	C3	1.461787
N2	C6	1.449429
N2	C7	1.447924
C3	C5	1.548525
C3	H21	1.097279
C3	C4	1.534680
C4	H22	1.094323
C4	H23	1.095280
C4	C10	1.519853
C5	H24	1.095229
C5	H25	1.093961
C5	C11	1.535602
C6	C8	1.520951
C6	H27	1.091811
C6	H26	1.104250
C7	C9	1.521092
C7	H28	1.093368
C7	H29	1.105076
C8	C19	1.512796
C8	H30	1.101321
C9	C20	1.513126
C9	H31	1.101335
C10	C12	1.521730
C10	H33	1.095966
C10	H32	1.088151
C11	H34	1.094140
C11	H35	1.092585
C11	C13	1.529813
C12	C14	1.530170
C12	H36	1.094318
C12	H37	1.096050
C13	H39	1.095179
C13	C15	1.530917
C13	H38	1.095140
C14	C16	1.543832
C14	H40	1.095817
C14	H41	1.092758
C15	H43	1.094770
C15	H42	1.094384
C15	C17	1.529098
C16	C18	1.531218
C16	H44	1.092782
C16	H45	1.094587
C17	C18	1.529841
C17	H47	1.093697
C17	H46	1.094758
C18	H48	1.095415
C18	H49	1.094824
C19	H51	1.091696
C19	H52	1.090991
C19	H50	1.090747
C20	H54	1.090755
C20	H55	1.090926
C20	H53	1.091585

Solvation input


CPCM Dielectric	-0.01248078Eh
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	-837.07831204	Eh
Nuclear Repulsion	1725.18199814	Eh
Electronic Energy	-2562.26031018	Eh
One Electron Energy	-4560.45429933	Eh
Two Electron Energy	1998.19398916	Eh
Potential Energy	-1669.86919319	Eh
Kinetic Energy	832.79088115	Eh
Virial Ratio	2.00514827
Dispersion correction	-0.028581739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.44482	-12.63552	0.80930
y	0.94347	-0.90037	0.04309
z	1.24364	-1.38463	-0.14099
μ [Debye]			2.09093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07831204	Eh
Final Single Point Energy	-837.10689378
CPCM Dielectric	-0.01248078	Eh
Nuclear Repulsion	1725.18199814	Eh
Dispersion correction	-0.028581739	Eh

Report data

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