pyrimorph_CONF12_octanol

Title:	pyrimorph_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398686
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_CONF12_octanol
Cl	-3.444151	-3.257754	-0.380851
O	-4.726764	0.862140	2.580761
O	-2.520565	1.679420	-1.534968
N	-2.935642	1.903097	0.677548
N	-1.862180	-2.778162	-2.389555
C	5.851308	0.418715	0.259813
C	4.344091	0.415322	0.034523
C	6.549022	1.050139	-0.950982
C	6.410514	-0.989511	0.455662
C	6.166669	1.242997	1.514221
C	-2.536955	1.774592	2.067257
C	-4.369748	2.059191	0.508789
C	3.668935	1.620366	-0.182960
C	3.578615	-0.747466	0.034155
C	-3.339266	0.669486	2.735302
C	-5.091573	0.928668	1.218423
C	1.537030	0.493398	-0.357313
C	0.072285	0.532826	-0.520718
C	2.301354	1.662736	-0.376469
C	2.204538	-0.712732	-0.163442
C	-2.122625	1.701559	-0.376095
C	-0.666655	1.558522	-0.080608
C	-0.577212	-0.630539	-1.168429
C	-1.576642	-1.331311	-0.510258
C	-0.214548	-1.050111	-2.445364
C	-2.177727	-2.381511	-1.184178
C	-0.886572	-2.117687	-3.008565
H	6.242005	2.084452	-1.112259
H	6.338629	0.493997	-1.866625
H	7.631615	1.051861	-0.806049
H	5.977188	-1.489495	1.324179
H	7.488445	-0.937184	0.618588
H	6.245454	-1.624634	-0.416823
H	5.828601	2.276439	1.423131
H	7.243871	1.267104	1.693469
H	5.692601	0.815799	2.400185
H	-1.476615	1.541407	2.147786
H	-2.706671	2.725824	2.581023
H	-4.674784	3.022284	0.929926
H	-4.625575	2.061171	-0.547798
H	4.219729	2.552697	-0.210478
H	4.042818	-1.711230	0.192583
H	-3.127227	0.658667	3.805712
H	-3.036538	-0.303131	2.322764
H	-4.875254	-0.022548	0.711534
H	-6.169765	1.090789	1.176619
H	1.825984	2.617428	-0.565043
H	1.652626	-1.644582	-0.145365
H	-0.193491	2.373891	0.456919
H	-1.872649	-1.070557	0.495775
H	0.564234	-0.545767	-2.999787
H	-0.638309	-2.458215	-4.006022

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	1.736942
O2	C16	1.411905
O2	C15	1.409308
O3	C21	1.225493
N4	C12	1.452413
N4	C21	1.346023
N4	C11	1.451467
N5	C26	1.307607
N5	C27	1.330869
C6	C7	1.523965
C6	C9	1.527799
C6	C10	1.533764
C6	C8	1.533468
C7	C14	1.392131
C7	C13	1.398308
C8	H29	1.091770
C8	H28	1.090905
C8	H30	1.092253
C9	H31	1.091823
C9	H32	1.091429
C9	H33	1.091722
C10	H34	1.091141
C10	H35	1.092280
C10	H36	1.091866
C11	H38	1.094350
C11	H37	1.088660
C11	C15	1.520278
C12	H39	1.094510
C12	H40	1.087119
C12	C16	1.517463
C13	H41	1.083223
C13	C19	1.381853
C14	C20	1.388646
C14	H42	1.081400
C15	H43	1.091263
C15	H44	1.099007
C16	H46	1.091114
C16	H45	1.099337
C17	C20	1.392086
C17	C19	1.397108
C17	C18	1.474359
C18	C23	1.481484
C18	C22	1.338574
C19	H47	1.083039
C20	H48	1.083180
C21	C22	1.492522
C22	H49	1.085194
C23	C24	1.386770
C23	C25	1.392167
C24	H50	1.080609
C24	C26	1.385060
C25	C27	1.381496
C25	H51	1.080856
C27	H52	1.082827

Solvation input


CPCM Dielectric	-0.03795954Eh
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	-1573.67618043	Eh
Nuclear Repulsion	2578.29801888	Eh
Electronic Energy	-4151.97419931	Eh
One Electron Energy	-7273.01492229	Eh
Two Electron Energy	3121.04072298	Eh
Potential Energy	-3141.70092341	Eh
Kinetic Energy	1568.02474298	Eh
Virial Ratio	2.00360418
Dispersion correction	-0.028122813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.92874	-39.61819	2.31055
y	18.20394	-16.84415	1.35979
z	11.89081	-10.10343	1.78739
μ [Debye]			8.19013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.67618043	Eh
Final Single Point Energy	-1573.70430324
CPCM Dielectric	-0.03795954	Eh
Nuclear Repulsion	2578.29801888	Eh
Dispersion correction	-0.028122813	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License