pyrimorph_CONF5_octanol

Title:	pyrimorph_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398682
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_CONF5_octanol
Cl	-2.978589	-3.948850	0.270181
O	-4.781903	2.610782	-0.712536
O	-2.257180	0.506019	2.775429
N	-2.858862	1.085532	0.672919
N	-1.814768	-2.860794	-1.783740
C	5.945751	0.735916	-0.241652
C	4.436706	0.618782	-0.061751
C	6.648190	-0.046283	0.875207
C	6.425851	2.185367	-0.188670
C	6.341582	0.148434	-1.601885
C	-2.573896	1.602771	-0.653061
C	-4.278663	0.885236	0.910825
C	3.609013	1.720992	0.138576
C	3.825612	-0.637561	-0.099411
C	-3.406165	2.849124	-0.904983
C	-5.043318	2.157111	0.598084
C	1.638414	0.322533	0.271588
C	0.184651	0.158640	0.472751
C	2.238173	1.578403	0.299678
C	2.459370	-0.786496	0.056893
C	-1.952402	0.827574	1.630643
C	-0.502767	0.950928	1.304310
C	-0.490703	-0.908470	-0.299814
C	-1.308848	-1.843631	0.320703
C	-0.332199	-0.992458	-1.682862
C	-1.939682	-2.780433	-0.483423
C	-1.015438	-1.974541	-2.372766
H	7.732655	0.022727	0.764422
H	6.386911	-1.105580	0.863527
H	6.390287	0.348754	1.859886
H	5.982936	2.796289	-0.977648
H	7.508362	2.219452	-0.323621
H	6.205459	2.659914	0.769570
H	7.421150	0.224871	-1.748959
H	5.856736	0.682797	-2.421364
H	6.075685	-0.906084	-1.690336
H	-1.521529	1.858588	-0.751192
H	-2.808295	0.839358	-1.401812
H	-4.629644	0.067066	0.272522
H	-4.449845	0.596161	1.944667
H	4.020473	2.720682	0.162903
H	4.424105	-1.527238	-0.252799
H	-3.271160	3.173233	-1.938158
H	-3.056794	3.659324	-0.249474
H	-4.785222	2.930950	1.334416
H	-6.115610	1.969359	0.671710
H	1.630413	2.465697	0.428467
H	2.033224	-1.781929	0.027784
H	0.024999	1.685675	1.903441
H	-1.442491	-1.854221	1.393628
H	0.299238	-0.295606	-2.217287
H	-0.921571	-2.055083	-3.448971

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	1.735640
O2	C16	1.411340
O2	C15	1.409432
O3	C21	1.227527
N4	C12	1.453462
N4	C11	1.451539
N4	C21	1.343669
N5	C26	1.308773
N5	C27	1.330911
C6	C7	1.524238
C6	C9	1.527813
C6	C10	1.533640
C6	C8	1.533828
C7	C13	1.392865
C7	C14	1.397588
C8	H29	1.091106
C8	H28	1.092291
C8	H30	1.091861
C9	H31	1.091735
C9	H32	1.091423
C9	H33	1.091784
C10	H36	1.091115
C10	H34	1.092218
C10	H35	1.091863
C11	H38	1.094701
C11	H37	1.087450
C11	C15	1.519715
C12	C16	1.516631
C12	H40	1.087059
C12	H39	1.095454
C13	H41	1.081328
C13	C19	1.387619
C14	H42	1.083165
C14	C20	1.383195
C15	H44	1.099171
C15	H43	1.091203
C16	H45	1.098920
C16	H46	1.091092
C17	C19	1.392016
C17	C18	1.476738
C17	C20	1.396427
C18	C23	1.480434
C18	C22	1.338564
C19	H47	1.083166
C20	H48	1.083206
C21	C22	1.491023
C22	H49	1.085057
C23	C25	1.394632
C23	C24	1.388859
C24	H50	1.081268
C24	C26	1.386423
C25	C27	1.381039
C25	H51	1.081631
C27	H52	1.083289

Solvation input


CPCM Dielectric	-0.03533450Eh
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	-1573.67554896	Eh
Nuclear Repulsion	2582.28688067	Eh
Electronic Energy	-4155.96242963	Eh
One Electron Energy	-7280.34706027	Eh
Two Electron Energy	3124.38463064	Eh
Potential Energy	-3141.68238579	Eh
Kinetic Energy	1568.00683683	Eh
Virial Ratio	2.00361523
Dispersion correction	-0.028652703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.05884	-38.03164	2.02720
y	26.10503	-24.17836	1.92667
z	-5.13330	3.66501	-1.46829
μ [Debye]			8.02882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.67554896	Eh
Final Single Point Energy	-1573.70420167
CPCM Dielectric	-0.0353345	Eh
Nuclear Repulsion	2582.28688067	Eh
Dispersion correction	-0.028652703	Eh

Report data

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