pyrimorph_CONF5_gas

Title:	pyrimorph_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398690
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_gas
Cl	-3.117329	-3.809594	0.178395
O	-4.795822	2.549991	-0.715572
O	-2.252338	0.543294	2.805306
N	-2.853473	1.086232	0.692557
N	-1.815607	-2.800750	-1.831614
C	5.946766	0.730827	-0.246827
C	4.439430	0.618595	-0.051258
C	6.662015	-0.046736	0.865826
C	6.431664	2.179821	-0.205531
C	6.323061	0.139409	-1.611798
C	-2.574873	1.580620	-0.638549
C	-4.265943	0.862588	0.936522
C	3.613430	1.723017	0.130447
C	3.827781	-0.636779	-0.062162
C	-3.432763	2.807979	-0.914163
C	-5.052321	2.116608	0.597141
C	1.642700	0.328895	0.289537
C	0.187683	0.171542	0.485724
C	2.243462	1.582848	0.294458
C	2.463414	-0.783205	0.097617
C	-1.944299	0.843992	1.667874
C	-0.491832	0.954113	1.333757
C	-0.490254	-0.878540	-0.305941
C	-1.371811	-1.775214	0.282061
C	-0.267651	-0.989551	-1.679039
C	-2.001355	-2.701080	-0.540149
C	-0.955359	-1.955520	-2.388233
H	7.744727	0.019192	0.741888
H	6.398036	-1.104659	0.863704
H	6.411969	0.353385	1.849292
H	5.983214	2.785706	-0.994704
H	7.512390	2.211521	-0.350243
H	6.220333	2.657008	0.752937
H	7.399671	0.214426	-1.776593
H	5.822045	0.670851	-2.422134
H	6.053900	-0.914216	-1.692857
H	-1.523880	1.845932	-0.734208
H	-2.790916	0.800149	-1.376865
H	-4.604933	0.025462	0.315055
H	-4.413471	0.588736	1.978592
H	4.027708	2.721395	0.136121
H	4.427261	-1.528459	-0.197246
H	-3.309528	3.121265	-1.952441
H	-3.091880	3.633690	-0.270621
H	-4.804979	2.904894	1.323473
H	-6.123074	1.919867	0.668215
H	1.632730	2.470337	0.405717
H	2.032559	-1.776491	0.088108
H	0.054619	1.650482	1.960048
H	-1.559280	-1.766691	1.346814
H	0.422972	-0.328278	-2.184630
H	-0.812259	-2.059203	-3.457401

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	1.729308
O2	C16	1.405997
O2	C15	1.401401
O3	C21	1.216166
N4	C21	1.355183
N4	C12	1.450726
N4	C11	1.447025
N5	C27	1.328256
N5	C26	1.308556
C6	C7	1.524108
C6	C9	1.528534
C6	C10	1.534444
C6	C8	1.534334
C7	C13	1.391057
C7	C14	1.396495
C8	H29	1.090363
C8	H28	1.091775
C8	H30	1.090791
C9	H31	1.091329
C9	H32	1.090832
C9	H33	1.091343
C10	H36	1.090479
C10	H34	1.091730
C10	H35	1.090913
C11	H37	1.088176
C11	C15	1.522612
C11	H38	1.095865
C12	C16	1.518597
C12	H39	1.096319
C12	H40	1.087506
C13	H41	1.080933
C13	C19	1.386852
C14	H42	1.082921
C14	C20	1.381473
C15	H44	1.100975
C15	H43	1.091493
C16	H45	1.100060
C16	H46	1.090995
C17	C19	1.390445
C17	C18	1.476592
C17	C20	1.395411
C18	C23	1.479528
C18	C22	1.339148
C19	H47	1.083055
C20	H48	1.082748
C21	C22	1.494464
C22	H49	1.084333
C23	C24	1.388133
C23	C25	1.395447
C24	H50	1.081164
C24	C26	1.389094
C25	C27	1.381664
C25	H51	1.081603
C27	H52	1.083673

Total SCF energy

	Value	Units
Total Energy	-1573.64439404	Eh
Nuclear Repulsion	2587.09188419	Eh
Electronic Energy	-4160.73627823	Eh
One Electron Energy	-7289.90437839	Eh
Two Electron Energy	3129.16810016	Eh
Potential Energy	-3141.71405761	Eh
Kinetic Energy	1568.06966357	Eh
Virial Ratio	2.00355515
Dispersion correction	-0.028823614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.62148	-39.01869	1.60279
y	25.29050	-24.02748	1.26302
z	-4.81860	3.92870	-0.88989
μ [Debye]			5.65861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.64439404	Eh
Final Single Point Energy	-1573.67321766
Nuclear Repulsion	2587.09188419	Eh
Dispersion correction	-0.028823614	Eh

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