pyrimorph_CONF4_octanol

Title:	pyrimorph_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398683
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_CONF4_octanol
Cl	-1.068532	-4.182839	-0.765712
O	-4.919725	1.406093	-2.197663
O	-2.498992	2.734368	1.698459
N	-3.044046	1.467214	-0.096135
N	-2.092486	-2.959762	1.287674
C	5.721650	0.350454	-0.274508
C	4.217830	0.485794	-0.065068
C	6.029378	-1.070820	-0.762300
C	6.449540	0.600351	1.051783
C	6.253911	1.340926	-1.308865
C	-2.723017	0.814710	-1.352964
C	-4.470589	1.491679	0.179456
C	3.568391	-0.327507	0.867617
C	3.427816	1.377090	-0.786922
C	-3.537498	1.442153	-2.471008
C	-5.221618	2.083320	-0.997582
C	1.416518	0.636711	0.336430
C	-0.042240	0.710726	0.553474
C	2.201183	-0.260978	1.062899
C	2.055324	1.450604	-0.594318
C	-2.164420	2.051295	0.734777
C	-0.707677	1.869901	0.477572
C	-0.745971	-0.561899	0.833095
C	-0.557190	-1.657499	-0.002290
C	-1.610554	-0.706952	1.915143
C	-1.268021	-2.811313	0.280177
C	-2.255487	-1.916892	2.095328
H	5.524981	-1.284695	-1.706748
H	5.718180	-1.828385	-0.041474
H	7.102567	-1.194465	-0.923318
H	6.147359	-0.102711	1.829190
H	6.261065	1.608939	1.424834
H	7.528063	0.492152	0.917852
H	5.808057	1.190146	-2.293839
H	7.331989	1.212092	-1.420717
H	6.081016	2.378057	-1.014934
H	-1.666448	0.921767	-1.587101
H	-2.946413	-0.254184	-1.279257
H	-4.806889	0.465339	0.361567
H	-4.670232	2.072364	1.076390
H	4.134966	-1.037474	1.457431
H	3.870682	2.025415	-1.530516
H	-3.371986	0.889301	-3.397153
H	-3.200432	2.476059	-2.629869
H	-4.984150	3.152591	-1.085505
H	-6.296350	1.992140	-0.832064
H	1.744317	-0.910268	1.799670
H	1.477169	2.138160	-1.199673
H	-0.158602	2.794101	0.332676
H	0.107097	-1.606055	-0.853898
H	-1.771186	0.096755	2.620418
H	-2.932196	-2.056014	2.929630

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	1.736307
O2	C15	1.409457
O2	C16	1.410663
O3	C21	1.227685
N4	C12	1.453126
N4	C21	1.343617
N4	C11	1.452047
N5	C27	1.329079
N5	C26	1.310279
C6	C8	1.533837
C6	C7	1.524354
C6	C9	1.533402
C6	C10	1.527819
C7	C13	1.397545
C7	C14	1.392697
C8	H29	1.091027
C8	H30	1.092222
C8	H28	1.091852
C9	H33	1.092180
C9	H32	1.091760
C9	H31	1.090858
C10	H36	1.091755
C10	H35	1.091495
C10	H34	1.091647
C11	H37	1.087483
C11	H38	1.094474
C11	C15	1.518910
C12	H40	1.086988
C12	C16	1.516411
C12	H39	1.095279
C13	H41	1.083024
C13	C19	1.382685
C14	C20	1.387889
C14	H42	1.081382
C15	H44	1.099005
C15	H43	1.091231
C16	H45	1.098846
C16	H46	1.091219
C17	C20	1.391685
C17	C18	1.476672
C17	C19	1.396174
C18	C23	1.480878
C18	C22	1.338751
C19	H47	1.083114
C20	H48	1.083259
C21	C22	1.490355
C22	H49	1.084723
C23	C25	1.392613
C23	C24	1.390628
C24	C26	1.384325
C24	H50	1.081277
C25	H51	1.081277
C25	C27	1.382881
C27	H52	1.083213

Solvation input


CPCM Dielectric	-0.03471118Eh
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	-1573.67523356	Eh
Nuclear Repulsion	2588.09419895	Eh
Electronic Energy	-4161.76943250	Eh
One Electron Energy	-7291.81471306	Eh
Two Electron Energy	3130.04528055	Eh
Potential Energy	-3141.69461396	Eh
Kinetic Energy	1568.01938040	Eh
Virial Ratio	2.00360700
Dispersion correction	-0.028706370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.55620	-30.11134	1.44486
y	20.24092	-19.56157	0.67936
z	-5.33845	4.22598	-1.11247
μ [Debye]			4.94622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.67523356	Eh
Final Single Point Energy	-1573.70393993
CPCM Dielectric	-0.03471118	Eh
Nuclear Repulsion	2588.09419895	Eh
Dispersion correction	-0.028706370	Eh

Report data

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