dodemorph_cis_CONF15_octanol

Title:	dodemorph_cis_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438106
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_octanol
O	-4.293188	-0.116521	0.382157
N	-1.566920	-0.167627	-0.341461
C	-0.209091	0.271218	-0.651208
C	0.841298	-0.679372	-0.088006
C	0.134961	1.711599	-0.221397
C	-1.973234	0.017079	1.037593
C	-2.569500	0.379164	-1.231942
C	-3.326915	-0.633714	1.279779
C	-3.917956	-0.275351	-0.974189
C	0.917344	-2.064658	-0.709023
C	1.353776	2.290454	-0.968200
C	2.124275	-2.875322	-0.223300
C	2.451532	2.864891	-0.068935
C	3.467495	-2.143385	-0.365798
C	3.257763	1.831210	0.720273
C	3.894458	-1.345402	0.874439
C	4.208286	1.002220	-0.144052
C	4.848686	-0.186474	0.577446
C	-3.826631	-0.392436	2.687815
C	-5.012129	0.316571	-1.835793
H	-0.132157	0.230994	-1.745176
H	0.729908	-0.757886	0.998937
H	1.801877	-0.193080	-0.242162
H	0.316741	1.727751	0.858857
H	-0.728173	2.362795	-0.383078
H	-2.040947	1.081351	1.321532
H	-1.243844	-0.446223	1.705192
H	-2.275377	0.179177	-2.265753
H	-2.681688	1.473705	-1.133608
H	-3.218813	-1.716750	1.111783
H	-3.820951	-1.349193	-1.198812
H	0.985277	-1.957150	-1.797530
H	-0.000703	-2.626132	-0.516331
H	1.014968	3.081655	-1.641687
H	1.788439	1.530796	-1.626162
H	2.154099	-3.809128	-0.790952
H	1.978496	-3.170580	0.821735
H	1.997042	3.575618	0.628551
H	3.141852	3.452715	-0.683156
H	3.416953	-1.487255	-1.241209
H	4.256789	-2.864188	-0.595389
H	2.574007	1.180717	1.273975
H	3.847703	2.349178	1.483145
H	4.375127	-2.030787	1.578912
H	3.018592	-0.965369	1.404945
H	5.000877	1.662549	-0.510422
H	3.692786	0.647939	-1.042066
H	5.289204	0.165514	1.516269
H	5.685868	-0.560103	-0.021580
H	-3.939290	0.673776	2.893670
H	-4.790622	-0.875106	2.854847
H	-3.123818	-0.802007	3.414043
H	-5.130773	1.386521	-1.653822
H	-4.776352	0.179674	-2.891539
H	-5.970370	-0.169562	-1.647068

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	1.416228
O1	C8	1.416650
N2	C6	1.449482
N2	C3	1.460215
N2	C7	1.448138
C3	C4	1.524511
C3	C5	1.542014
C3	H21	1.097407
C4	H23	1.087638
C4	C10	1.520021
C4	H22	1.095453
C5	H24	1.095561
C5	H25	1.093251
C5	C11	1.542173
C6	H26	1.103577
C6	H27	1.091946
C6	C8	1.521393
C7	H29	1.104661
C7	H28	1.093283
C7	C9	1.520908
C8	H30	1.101306
C8	C19	1.513439
C9	H31	1.101364
C9	C20	1.513257
C10	H32	1.095911
C10	C12	1.532901
C10	H33	1.093249
C11	H34	1.092874
C11	H35	1.094955
C11	C13	1.530922
C12	H37	1.095686
C12	H36	1.093212
C12	C14	1.536319
C13	C15	1.530148
C13	H38	1.094614
C13	H39	1.095147
C14	H40	1.095174
C14	H41	1.093277
C14	C16	1.535338
C15	C17	1.528979
C15	H43	1.094666
C15	H42	1.094189
C16	C18	1.530317
C16	H44	1.094110
C16	H45	1.092247
C17	C18	1.530903
C17	H46	1.094743
C17	H47	1.094388
C18	H48	1.095144
C18	H49	1.095128
C19	H51	1.090939
C19	H52	1.090459
C19	H50	1.091731
C20	H53	1.091780
C20	H54	1.090381
C20	H55	1.090948

Solvation input


CPCM Dielectric	-0.01243230Eh
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	-837.07876277	Eh
Nuclear Repulsion	1746.13712324	Eh
Electronic Energy	-2583.21588601	Eh
One Electron Energy	-4602.42748488	Eh
Two Electron Energy	2019.21159887	Eh
Potential Energy	-1669.87040180	Eh
Kinetic Energy	832.79163903	Eh
Virial Ratio	2.00514789
Dispersion correction	-0.029078269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.98865	-11.21531	0.77334
y	1.31862	-1.18129	0.13732
z	0.47130	-0.64749	-0.17620
μ [Debye]			2.04605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-837.07876277	Eh
Final Single Point Energy	-837.10784103
CPCM Dielectric	-0.0124323	Eh
Nuclear Repulsion	1746.13712324	Eh
Dispersion correction	-0.029078269	Eh

Report data

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