pyrimorph_CONF1_octanol

Title:	pyrimorph_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398688
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_CONF1_octanol
Cl	-1.149235	-4.031264	0.690863
O	-4.851112	0.301146	1.662475
O	-2.375370	3.020790	-1.544292
N	-2.958795	1.916364	0.341332
N	-2.275295	-2.663891	-1.210732
C	5.734943	0.224560	0.260958
C	4.236056	0.433554	0.081549
C	5.990355	-1.228062	0.682079
C	6.323281	1.145438	1.328879
C	6.454191	0.501501	-1.064759
C	-2.647877	1.303970	1.622082
C	-4.383444	2.132774	0.144762
C	3.498896	1.334604	0.845907
C	3.535520	-0.314804	-0.868436
C	-3.472158	0.043367	1.810369
C	-5.132042	0.835804	0.387498
C	1.438617	0.729279	-0.270011
C	-0.018928	0.881406	-0.459163
C	2.128843	1.478375	0.677989
C	2.170268	-0.177035	-1.040105
C	-2.064089	2.363774	-0.554927
C	-0.616916	2.072840	-0.337700
C	-0.792613	-0.346797	-0.749762
C	-0.594847	-1.488717	0.019734
C	-1.736997	-0.405982	-1.771799
C	-1.370667	-2.599701	-0.264499
C	-2.450365	-1.576490	-1.954650
H	5.492711	-1.461602	1.625591
H	7.059986	-1.402243	0.819030
H	5.637212	-1.941605	-0.064125
H	6.194529	2.201087	1.081530
H	7.395599	0.963751	1.421362
H	5.881820	0.973169	2.312458
H	6.113584	-0.155956	-1.866118
H	7.529469	0.345827	-0.952172
H	6.300981	1.531511	-1.393358
H	-1.589249	1.068255	1.697344
H	-2.880359	2.016878	2.420587
H	-4.734131	2.907406	0.835020
H	-4.573476	2.479365	-0.868199
H	3.981741	1.935907	1.604122
H	4.060078	-1.028468	-1.492050
H	-3.316157	-0.347754	2.816983
H	-3.146918	-0.725228	1.096530
H	-4.875949	0.112574	-0.399689
H	-6.206678	1.017993	0.337217
H	1.592750	2.170370	1.316407
H	1.673334	-0.777833	-1.792081
H	-0.010531	2.957745	-0.173801
H	0.130419	-1.507455	0.821716
H	-1.907965	0.432392	-2.432656
H	-3.190525	-1.647300	-2.742651

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	1.735258
O2	C15	1.410616
O2	C16	1.410797
O3	C21	1.227766
N4	C11	1.453278
N4	C12	1.454338
N4	C21	1.343114
N5	C26	1.310660
N5	C27	1.329099
C6	C7	1.523984
C6	C8	1.533848
C6	C10	1.533473
C6	C9	1.527944
C7	C13	1.392673
C7	C14	1.397591
C8	H30	1.091180
C8	H29	1.092339
C8	H28	1.091973
C9	H31	1.091858
C9	H33	1.091784
C9	H32	1.091526
C10	H36	1.091958
C10	H35	1.092306
C10	H34	1.091072
C11	H38	1.095398
C11	H37	1.087161
C11	C15	1.517897
C12	H40	1.087349
C12	H39	1.095213
C12	C16	1.517053
C13	C19	1.387772
C13	H41	1.081478
C14	H42	1.083223
C14	C20	1.382882
C15	H44	1.098219
C15	H43	1.091139
C16	H46	1.091129
C16	H45	1.099231
C17	C18	1.477619
C17	C19	1.391496
C17	C20	1.396339
C18	C22	1.338603
C18	C23	1.480378
C19	H47	1.083435
C20	H48	1.083222
C21	C22	1.492025
C22	H49	1.085183
C23	C25	1.392811
C23	C24	1.391121
C24	C26	1.384547
C24	H50	1.081451
C25	H51	1.081126
C25	C27	1.382902
C27	H52	1.083419

Solvation input


CPCM Dielectric	-0.03461411Eh
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	-1573.67541755	Eh
Nuclear Repulsion	2617.30554743	Eh
Electronic Energy	-4190.98096499	Eh
One Electron Energy	-7350.16281036	Eh
Two Electron Energy	3159.18184537	Eh
Potential Energy	-3141.67942282	Eh
Kinetic Energy	1568.00400526	Eh
Virial Ratio	2.00361696
Dispersion correction	-0.030141832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.11006	-30.66584	1.44422
y	16.81517	-16.20246	0.61272
z	4.57750	-3.44421	1.13328
μ [Debye]			4.91923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.67541755	Eh
Final Single Point Energy	-1573.70555939
CPCM Dielectric	-0.03461411	Eh
Nuclear Repulsion	2617.30554743	Eh
Dispersion correction	-0.030141832	Eh

Report data

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