pyrimorph_CONF7_octanol

Title:	pyrimorph_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398680
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H25ClN2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
pyrimorph_CONF7_octanol
Cl	-0.374757	-3.934005	-2.942556
O	-5.009279	2.043655	2.454324
O	-2.681440	1.216072	-1.558320
N	-3.120858	2.287732	0.385132
N	-1.963211	-3.341056	-0.971079
C	5.624993	0.382752	0.673970
C	4.117294	0.432113	0.458514
C	5.923701	0.233864	2.170951
C	6.324010	1.643941	0.167906
C	6.199031	-0.823378	-0.080678
C	-2.769833	2.654211	1.745092
C	-4.540061	2.431472	0.112028
C	3.315742	-0.633196	0.877388
C	3.476677	1.498522	-0.167961
C	-3.635963	1.876724	2.724222
C	-5.336857	1.647112	1.139596
C	1.313035	0.435863	0.045892
C	-0.146920	0.437091	-0.168544
C	1.947771	-0.638582	0.672930
C	2.104706	1.501595	-0.372976
C	-2.302369	1.655219	-0.478649
C	-0.866103	1.563831	-0.091067
C	-0.785843	-0.869519	-0.448931
C	-0.302357	-1.690343	-1.460964
C	-1.863039	-1.327326	0.305919
C	-0.945335	-2.899149	-1.668061
C	-2.412256	-2.559620	0.006510
H	7.002118	0.196470	2.339362
H	5.498303	-0.679668	2.588708
H	5.528565	1.076559	2.741378
H	6.187911	1.789732	-0.905326
H	7.397407	1.567023	0.349148
H	5.973313	2.543034	0.678296
H	5.776802	-1.766136	0.270268
H	7.281083	-0.878330	0.057323
H	6.004316	-0.750448	-1.152383
H	-1.722528	2.441395	1.950381
H	-2.923646	3.729329	1.878494
H	-4.804705	3.492142	0.162429
H	-4.767941	2.077359	-0.890177
H	3.762009	-1.486960	1.372691
H	4.042703	2.348025	-0.524480
H	-3.457249	2.234327	3.739614
H	-3.359284	0.813112	2.688315
H	-5.155717	0.571873	1.000532
H	-6.404139	1.827293	1.002676
H	1.369830	-1.486883	1.018708
H	1.654376	2.338440	-0.892657
H	-0.374140	2.487562	0.194972
H	0.537202	-1.393832	-2.074868
H	-2.261549	-0.741952	1.124221
H	-3.248546	-2.941505	0.579744

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.738052
O2	C15	1.409506
O2	C16	1.411759
O3	C21	1.225657
N4	C21	1.347633
N4	C11	1.451557
N4	C12	1.452372
N5	C27	1.329648
N5	C26	1.310396
C6	C7	1.523816
C6	C9	1.528176
C6	C10	1.534198
C6	C8	1.533736
C7	C14	1.392871
C7	C13	1.397435
C8	H29	1.090883
C8	H28	1.092128
C8	H30	1.091629
C9	H33	1.091721
C9	H32	1.091305
C9	H31	1.091607
C10	H36	1.091689
C10	H35	1.092200
C10	H34	1.090978
C11	H38	1.094227
C11	H37	1.088247
C11	C15	1.520974
C12	H40	1.087079
C12	H39	1.094348
C12	C16	1.518552
C13	H41	1.083232
C13	C19	1.383176
C14	H42	1.081271
C14	C20	1.387208
C15	H43	1.091256
C15	H44	1.099596
C16	H45	1.099222
C16	H46	1.091010
C17	C20	1.392113
C17	C18	1.475619
C17	C19	1.396602
C18	C22	1.338944
C18	C23	1.481239
C19	H47	1.083140
C20	H48	1.083132
C21	C22	1.490447
C22	H49	1.084954
C23	C24	1.389864
C23	C25	1.392744
C24	H50	1.081506
C24	C26	1.384746
C25	C27	1.381967
C25	H51	1.082170
C27	H52	1.083427

Solvation input


CPCM Dielectric	-0.03870001Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1573.67593368	Eh
Nuclear Repulsion	2552.94255118	Eh
Electronic Energy	-4126.61848486	Eh
One Electron Energy	-7222.32141107	Eh
Two Electron Energy	3095.70292622	Eh
Potential Energy	-3141.67877670	Eh
Kinetic Energy	1568.00284302	Eh
Virial Ratio	2.00361804
Dispersion correction	-0.027346483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.32096	-27.02359	1.29737
y	23.47296	-21.35134	2.12162
z	22.33542	-19.85843	2.47699
μ [Debye]			8.92164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.67593368	Eh
Final Single Point Energy	-1573.70328016
CPCM Dielectric	-0.03870001	Eh
Nuclear Repulsion	2552.94255118	Eh
Dispersion correction	-0.027346483	Eh

Report data

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