dodemorph_cis_CONF5_octanol

Title:	dodemorph_cis_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438086
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_CONF5_octanol
O	-4.672565	0.007530	0.210657
N	-1.908190	-0.155494	-0.273260
C	-0.481438	0.146821	-0.392608
C	0.354494	-1.031006	0.138702
C	-0.089753	1.509526	0.217509
C	-2.426836	-0.179089	1.078531
C	-2.766776	0.634184	-1.128428
C	-3.841961	-0.739503	1.082060
C	-4.175608	0.059992	-1.114705
C	1.581686	-1.356620	-0.714261
C	1.273094	2.065180	-0.214486
C	2.553238	-2.302164	-0.009506
C	2.466072	1.631889	0.637514
C	3.955811	-2.366549	-0.619050
C	3.804927	1.910285	-0.043903
C	4.687741	-1.023604	-0.694378
C	5.011001	1.199641	0.575540
C	4.888895	-0.324306	0.654221
C	-4.465298	-0.704210	2.460735
C	-5.136153	0.885830	-1.941864
H	-0.298864	0.216747	-1.472620
H	-0.281168	-1.919520	0.187048
H	0.671666	-0.831603	1.167539
H	-0.133116	1.454933	1.310434
H	-0.853989	2.235060	-0.074061
H	-2.442167	0.818776	1.548630
H	-1.799471	-0.818502	1.703803
H	-2.382026	0.599737	-2.151163
H	-2.815922	1.697924	-0.837079
H	-3.793756	-1.782525	0.732594
H	-4.128308	-0.960248	-1.525645
H	2.092745	-0.431408	-0.983679
H	1.256924	-1.795158	-1.663400
H	1.228072	3.158129	-0.212437
H	1.453285	1.786928	-1.258974
H	2.129739	-3.310997	0.008436
H	2.631657	-2.006983	1.041333
H	2.384527	0.569598	0.866560
H	2.427862	2.141189	1.606132
H	3.894191	-2.784236	-1.628984
H	4.553216	-3.076404	-0.037823
H	3.994843	2.988116	-0.048471
H	3.725569	1.629141	-1.098418
H	4.144447	-0.371217	-1.381149
H	5.661716	-1.182062	-1.166558
H	5.180803	1.585662	1.585666
H	5.903153	1.466279	-0.000294
H	4.069873	-0.571591	1.332451
H	5.785730	-0.724201	1.136353
H	-5.472273	-1.123483	2.450102
H	-3.871112	-1.293874	3.159568
H	-4.524750	0.315227	2.846516
H	-4.801863	0.925766	-2.979091
H	-6.137219	0.452463	-1.935394
H	-5.205100	1.910153	-1.570994

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	1.416440
O1	C8	1.416794
N2	C3	1.463304
N2	C6	1.448064
N2	C7	1.446400
C3	C5	1.543575
C3	H21	1.097565
C3	C4	1.538944
C4	H23	1.094927
C4	H22	1.093554
C4	C10	1.529565
C5	H25	1.093375
C5	H24	1.095146
C5	C11	1.533859
C6	C8	1.522056
C6	H27	1.092429
C6	H26	1.103160
C7	H29	1.104012
C7	H28	1.093255
C7	C9	1.521411
C8	H30	1.101065
C8	C19	1.513453
C9	H31	1.100908
C9	C20	1.512894
C10	H32	1.090772
C10	H33	1.094829
C10	C12	1.527955
C11	H34	1.093878
C11	H35	1.095832
C11	C13	1.528673
C12	C14	1.530654
C12	H37	1.094324
C12	H36	1.094266
C13	H39	1.095019
C13	H38	1.089759
C13	C15	1.527863
C14	H41	1.094811
C14	H40	1.094635
C14	C16	1.531306
C15	H43	1.094231
C15	H42	1.094444
C15	C17	1.530797
C16	H44	1.091985
C16	H45	1.093933
C16	C18	1.532384
C17	H47	1.094813
C17	C18	1.530854
C17	H46	1.094623
C18	H48	1.091761
C18	H49	1.093929
C19	H50	1.090826
C19	H51	1.090472
C19	H52	1.091610
C20	H53	1.090497
C20	H55	1.091575
C20	H54	1.090863

Solvation input


CPCM Dielectric	-0.01212146Eh
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	-837.07817722	Eh
Nuclear Repulsion	1719.18296698	Eh
Electronic Energy	-2556.26114419	Eh
One Electron Energy	-4548.49939524	Eh
Two Electron Energy	1992.23825105	Eh
Potential Energy	-1669.87503939	Eh
Kinetic Energy	832.79686217	Eh
Virial Ratio	2.00514089
Dispersion correction	-0.028603102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.37297	-12.58901	0.78397
y	1.01068	-0.96832	0.04236
z	0.63379	-0.74259	-0.10881
μ [Debye]			2.01467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07817722	Eh
Final Single Point Energy	-837.10678032
CPCM Dielectric	-0.01212146	Eh
Nuclear Repulsion	1719.18296698	Eh
Dispersion correction	-0.028603102	Eh

Report data

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