pyrimorph_CONF11_octanol

Title:	pyrimorph_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398687
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_CONF11_octanol
Cl	-3.139011	-2.403574	-2.980439
O	-4.677688	3.567366	0.832075
O	-2.492460	-0.668464	1.832657
N	-3.032116	1.290621	0.838567
N	-1.356756	-3.673496	-1.578511
C	5.880932	0.737387	0.218613
C	4.368626	0.541899	0.241016
C	6.526474	-0.525490	0.804235
C	6.303095	1.948086	1.056494
C	6.402942	0.946117	-1.205392
C	-2.691823	2.445215	0.027102
C	-4.457731	1.162401	1.082816
C	3.687983	-0.026482	-0.835948
C	3.613442	0.852491	1.373364
C	-3.285452	3.696007	0.647128
C	-4.991430	2.463618	1.654368
C	1.576464	0.055189	0.341326
C	0.121662	-0.186964	0.386380
C	2.324544	-0.270975	-0.788488
C	2.249961	0.616842	1.425095
C	-2.156522	0.356803	1.251161
C	-0.711621	0.648322	1.017483
C	-0.385008	-1.394233	-0.305173
C	-1.410834	-1.307688	-1.237133
C	0.160430	-2.650130	-0.045536
C	-1.847048	-2.485063	-1.824130
C	-0.362132	-3.749541	-0.697875
H	6.270371	-1.411193	0.219316
H	6.201190	-0.700619	1.831657
H	7.615373	-0.435199	0.810921
H	5.815740	2.864313	0.718100
H	7.380714	2.098064	0.972382
H	6.085660	1.825358	2.117689
H	6.259220	0.071544	-1.840188
H	7.475991	1.142692	-1.179606
H	5.923997	1.797621	-1.692438
H	-1.612985	2.556108	-0.062821
H	-3.088612	2.304969	-0.984215
H	-4.967398	0.922648	0.143462
H	-4.647039	0.349742	1.780304
H	4.218275	-0.293524	-1.739968
H	4.087859	1.275284	2.248805
H	-3.120545	4.550052	-0.011435
H	-2.783628	3.904463	1.602504
H	-4.589773	2.609257	2.666716
H	-6.078657	2.413620	1.730797
H	1.842258	-0.708357	-1.654208
H	1.709473	0.852098	2.333816
H	-0.320717	1.557640	1.462565
H	-1.848311	-0.355811	-1.506317
H	0.967654	-2.774713	0.663233
H	0.032973	-4.739759	-0.506413

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	1.735759
O2	C15	1.410346
O2	C16	1.411687
O3	C21	1.225628
N4	C12	1.452059
N4	C11	1.451676
N4	C21	1.344959
N5	C27	1.330631
N5	C26	1.308850
C6	C7	1.525053
C6	C9	1.531685
C6	C10	1.530965
C6	C8	1.534450
C7	C14	1.396060
C7	C13	1.395057
C8	H28	1.091874
C8	H29	1.091822
C8	H30	1.092656
C9	H33	1.090172
C9	H31	1.091557
C9	H32	1.091252
C10	H35	1.091211
C10	H36	1.091632
C10	H34	1.090183
C11	H38	1.095387
C11	H37	1.088244
C11	C15	1.517006
C12	C16	1.518115
C12	H40	1.087539
C12	H39	1.095275
C13	H41	1.081561
C13	C19	1.386000
C14	H42	1.081768
C14	C20	1.384661
C15	H43	1.091005
C15	H44	1.099102
C16	H45	1.098812
C16	H46	1.091056
C17	C18	1.475506
C17	C19	1.393731
C17	C20	1.394133
C18	C22	1.338041
C18	C23	1.480695
C19	H47	1.083224
C20	H48	1.083165
C21	C22	1.492423
C22	H49	1.085248
C23	C24	1.388653
C23	C25	1.393625
C24	H50	1.081627
C24	C26	1.386023
C25	H51	1.081427
C25	C27	1.381058
C27	H52	1.083189

Solvation input


CPCM Dielectric	-0.03810083Eh
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	-1573.67559345	Eh
Nuclear Repulsion	2542.25014978	Eh
Electronic Energy	-4115.92574323	Eh
One Electron Energy	-7200.97674126	Eh
Two Electron Energy	3085.05099804	Eh
Potential Energy	-3141.69095810	Eh
Kinetic Energy	1568.01536466	Eh
Virial Ratio	2.00360980
Dispersion correction	-0.026916477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.34486	-38.22901	2.11585
y	23.81266	-21.41196	2.40070
z	14.00048	-13.63865	0.36183
μ [Debye]			8.18564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.67559345	Eh
Final Single Point Energy	-1573.70250993
CPCM Dielectric	-0.03810083	Eh
Nuclear Repulsion	2542.25014978	Eh
Dispersion correction	-0.026916477	Eh

Report data

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