dodemorph_cis_CONF35_octanol

Title:	dodemorph_cis_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438091
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_CONF35_octanol
O	-4.521327	0.260291	0.471236
N	-1.927730	-0.207030	-0.527776
C	-0.476011	-0.156992	-0.720487
C	0.016752	-1.567516	-1.081958
C	0.279375	0.538283	0.432007
C	-2.362648	-0.787487	0.726901
C	-2.594119	1.059947	-0.742390
C	-3.872306	-0.973319	0.721523
C	-4.103102	0.863449	-0.739798
C	1.477821	-1.715962	-1.533145
C	1.539067	1.255669	-0.032312
C	2.427713	-2.148789	-0.415447
C	2.341504	1.968779	1.053155
C	3.915489	-2.042871	-0.760680
C	3.759825	2.317211	0.573287
C	4.509308	-0.635697	-0.640400
C	4.850776	1.335522	1.017455
C	4.564907	-0.149418	0.806754
C	-4.380889	-1.505862	2.043249
C	-4.849645	2.170306	-0.892671
H	-0.329281	0.457942	-1.617124
H	-0.637912	-1.914931	-1.884557
H	-0.157009	-2.248900	-0.242100
H	0.531307	-0.185944	1.213954
H	-0.381975	1.271749	0.906098
H	-2.089116	-0.168426	1.598971
H	-1.896245	-1.764180	0.869786
H	-2.295681	1.462197	-1.714087
H	-2.333237	1.819516	0.016136
H	-4.124346	-1.686366	-0.079084
H	-4.357063	0.200862	-1.582030
H	1.825122	-0.794783	-2.009558
H	1.523550	-2.475017	-2.319394
H	1.269505	1.987110	-0.802417
H	2.190294	0.544218	-0.530971
H	2.193152	-3.187495	-0.162921
H	2.214887	-1.584063	0.496014
H	2.394083	1.348035	1.954162
H	1.810945	2.876514	1.354088
H	4.074535	-2.420563	-1.776162
H	4.482801	-2.710928	-0.104347
H	4.046294	3.307390	0.936918
H	3.754677	2.402364	-0.518305
H	3.946577	0.060871	-1.268262
H	5.523063	-0.640148	-1.052703
H	5.026643	1.488143	2.087078
H	5.789527	1.604515	0.521655
H	3.633212	-0.397353	1.322567
H	5.337157	-0.724681	1.327680
H	-3.931325	-2.475891	2.258020
H	-4.135697	-0.832197	2.866621
H	-5.463204	-1.641406	2.025033
H	-4.582481	2.649978	-1.834878
H	-5.928729	2.010452	-0.900109
H	-4.612838	2.863647	-0.083479

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	1.416091
O1	C8	1.416215
N2	C3	1.465309
N2	C6	1.449241
N2	C7	1.447537
C3	C5	1.543456
C3	H21	1.097101
C3	C4	1.537223
C4	H22	1.092450
C4	H23	1.095371
C4	C10	1.536336
C5	H24	1.095178
C5	H25	1.095499
C5	C11	1.522189
C6	H26	1.103885
C6	H27	1.091731
C6	C8	1.521062
C7	H29	1.104702
C7	C9	1.521725
C7	H28	1.093190
C8	H30	1.101332
C8	C19	1.513016
C9	H31	1.101305
C9	C20	1.512803
C10	H32	1.093690
C10	H33	1.093820
C10	C12	1.529341
C11	H34	1.095779
C11	H35	1.085781
C11	C13	1.526653
C12	H37	1.093148
C12	H36	1.094394
C12	C14	1.530974
C13	C15	1.537307
C13	H39	1.093634
C13	H38	1.095400
C14	C16	1.532066
C14	H40	1.095057
C14	H41	1.094950
C15	H42	1.093045
C15	C17	1.533353
C15	H43	1.094920
C16	C18	1.527682
C16	H45	1.094401
C16	H44	1.093656
C17	C18	1.526815
C17	H46	1.094676
C17	H47	1.095184
C18	H48	1.093431
C18	H49	1.094834
C19	H50	1.090500
C19	H51	1.091735
C19	H52	1.090922
C20	H53	1.090512
C20	H54	1.090885
C20	H55	1.091600

Solvation input


CPCM Dielectric	-0.01232896Eh
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	-837.07593527	Eh
Nuclear Repulsion	1725.39560572	Eh
Electronic Energy	-2562.47154098	Eh
One Electron Energy	-4560.90468252	Eh
Two Electron Energy	1998.43314154	Eh
Potential Energy	-1669.87439239	Eh
Kinetic Energy	832.79845712	Eh
Virial Ratio	2.00513627
Dispersion correction	-0.028756381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.38506	-12.58986	0.79520
y	0.51219	-0.58891	-0.07672
z	1.29018	-1.49750	-0.20732
μ [Debye]			2.09789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07593527	Eh
Final Single Point Energy	-837.10469165
CPCM Dielectric	-0.01232896	Eh
Nuclear Repulsion	1725.39560572	Eh
Dispersion correction	-0.028756381	Eh

Report data

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