pyrimorph_CONF9_octanol

Title:	pyrimorph_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398678
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_CONF9_octanol
Cl	-0.254984	-4.994646	-1.213230
O	-4.738048	4.086576	1.104631
O	-2.966789	-0.463611	1.275646
N	-3.311127	1.697212	0.703470
N	-1.719865	-3.159123	-2.325840
C	5.551766	0.694692	0.335786
C	4.036928	0.529603	0.305116
C	6.050585	1.214651	1.683015
C	5.979938	1.688851	-0.750919
C	6.207863	-0.665990	0.069435
C	-2.875883	2.933237	0.078302
C	-4.740171	1.661607	0.959530
C	3.225821	0.779742	1.409390
C	3.405206	0.091093	-0.861933
C	-3.342261	4.117955	0.902742
C	-5.139200	2.896231	1.748443
C	1.227773	0.173683	0.185065
C	-0.237661	0.009647	0.118669
C	1.850991	0.604292	1.353422
C	2.035111	-0.090490	-0.923464
C	-2.527184	0.623662	0.919334
C	-1.059055	0.835699	0.778243
C	-0.760630	-1.086998	-0.728023
C	-0.289086	-2.384734	-0.572160
C	-1.712395	-0.851333	-1.716964
C	-0.818373	-3.363063	-1.397073
C	-2.157443	-1.913333	-2.481513
H	5.817116	0.532857	2.502920
H	5.632282	2.193016	1.927811
H	7.136083	1.324371	1.655057
H	5.701369	1.354186	-1.751219
H	7.064606	1.816873	-0.742244
H	5.529736	2.670693	-0.591277
H	5.917385	-1.401085	0.822554
H	7.296150	-0.576536	0.096094
H	5.936297	-1.067680	-0.908130
H	-1.793115	2.960652	-0.026317
H	-3.297654	2.990811	-0.931239
H	-5.283999	1.625163	0.009478
H	-4.997574	0.768710	1.524830
H	3.656779	1.106235	2.345825
H	3.990269	-0.118318	-1.749071
H	-3.107819	5.046981	0.380840
H	-2.810376	4.126769	1.864471
H	-4.707717	2.838690	2.757392
H	-6.224884	2.931613	1.851055
H	1.263132	0.784713	2.245002
H	1.592004	-0.426023	-1.853094
H	-0.637012	1.673255	1.323292
H	0.456714	-2.626818	0.172384
H	-2.092610	0.144524	-1.902233
H	-2.897212	-1.757667	-3.257401

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	1.735877
O2	C16	1.411502
O2	C15	1.410661
O3	C21	1.225713
N4	C12	1.452240
N4	C11	1.451906
N4	C21	1.346727
N5	C26	1.310301
N5	C27	1.329549
C6	C9	1.533822
C6	C8	1.527810
C6	C7	1.524116
C6	C10	1.533904
C7	C14	1.397629
C7	C13	1.392798
C8	H28	1.091602
C8	H29	1.091834
C8	H30	1.091387
C9	H31	1.090964
C9	H32	1.092231
C9	H33	1.091870
C10	H35	1.092283
C10	H36	1.091209
C10	H34	1.091756
C11	H37	1.088156
C11	H38	1.095618
C11	C15	1.516828
C12	C16	1.518520
C12	H40	1.087697
C12	H39	1.095297
C13	H41	1.081311
C13	C19	1.387109
C14	H42	1.083128
C14	C20	1.383445
C15	H43	1.091070
C15	H44	1.099046
C16	H45	1.098848
C16	H46	1.091096
C17	C18	1.476080
C17	C20	1.396574
C17	C19	1.392438
C18	C23	1.480883
C18	C22	1.338689
C19	H47	1.083072
C20	H48	1.083115
C21	C22	1.490057
C22	H49	1.084757
C23	C24	1.389520
C23	C25	1.392623
C24	C26	1.384830
C24	H50	1.081281
C25	H51	1.081952
C25	C27	1.382189
C27	H52	1.083278

Solvation input


CPCM Dielectric	-0.03869522Eh
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	-1573.67634155	Eh
Nuclear Repulsion	2528.17008964	Eh
Electronic Energy	-4101.84643119	Eh
One Electron Energy	-7172.87347696	Eh
Two Electron Energy	3071.02704577	Eh
Potential Energy	-3141.68146476	Eh
Kinetic Energy	1568.00512321	Eh
Virial Ratio	2.00361684
Dispersion correction	-0.026459114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.90164	-26.56880	1.33284
y	34.35900	-31.08744	3.27157
z	9.10458	-8.99676	0.10782
μ [Debye]			8.98347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.67634155	Eh
Final Single Point Energy	-1573.70280066
CPCM Dielectric	-0.03869522	Eh
Nuclear Repulsion	2528.17008964	Eh
Dispersion correction	-0.026459114	Eh

Report data

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