pyrimorph_CONF2_gas

Title:	pyrimorph_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398693
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_CONF2_gas
Cl	-3.425295	-2.983723	1.529039
O	-4.681576	0.803966	-1.638598
O	-2.160785	1.879202	2.388731
N	-2.774863	1.700585	0.218489
N	-1.978393	-2.985551	-0.629526
C	5.976533	0.483399	-0.497780
C	4.471666	0.530539	-0.261042
C	6.519429	1.806576	-1.037615
C	6.286667	-0.616897	-1.521868
C	6.694464	0.173473	0.822345
C	-2.494434	1.736331	-1.202229
C	-4.192466	1.770962	0.523701
C	3.810531	-0.588478	0.249785
C	3.693093	1.646119	-0.550876
C	-3.313752	0.673073	-1.919361
C	-4.928788	0.696749	-0.258894
C	1.671238	0.528857	0.167149
C	0.212687	0.530143	0.401418
C	2.444140	-0.596303	0.455263
C	2.321507	1.645537	-0.345486
C	-1.861239	1.741452	1.217728
C	-0.411701	1.617669	0.871030
C	-0.526194	-0.707044	0.067512
C	-1.492148	-1.228706	0.917689
C	-0.286014	-1.377908	-1.132453
C	-2.183458	-2.358291	0.500626
C	-1.036538	-2.499899	-1.430383
H	6.076545	2.070495	-1.999417
H	7.596673	1.728443	-1.189842
H	6.349541	2.632903	-0.345292
H	7.360373	-0.670812	-1.712141
H	5.787354	-0.420952	-2.471847
H	5.965850	-1.600465	-1.177441
H	6.491214	0.939638	1.571602
H	7.774478	0.134124	0.667579
H	6.390552	-0.786174	1.241292
H	-2.758749	2.725083	-1.597297
H	-1.434276	1.582907	-1.390030
H	-4.338861	1.636553	1.592950
H	-4.577646	2.761258	0.254127
H	4.371143	-1.481822	0.495798
H	4.146299	2.539198	-0.957525
H	-2.949502	-0.323452	-1.633863
H	-3.191147	0.776947	-2.998916
H	-6.005212	0.800809	-0.114714
H	-4.632739	-0.294087	0.116550
H	1.973630	-1.485085	0.856886
H	1.747969	2.524727	-0.612279
H	0.184306	2.472239	1.171803
H	-1.699412	-0.781894	1.879921
H	0.466589	-1.025168	-1.824515
H	-0.878861	-3.038142	-2.357554

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	1.729439
O2	C16	1.405771
O2	C15	1.402463
O3	C21	1.216532
N4	C11	1.448571
N4	C12	1.451794
N4	C21	1.354569
N5	C27	1.328277
N5	C26	1.308721
C6	C8	1.528710
C6	C7	1.524104
C6	C9	1.534793
C6	C10	1.534343
C7	C14	1.390934
C7	C13	1.396511
C8	H28	1.091266
C8	H29	1.090749
C8	H30	1.091325
C9	H33	1.090394
C9	H31	1.091767
C9	H32	1.090948
C10	H36	1.090322
C10	H35	1.091756
C10	H34	1.090736
C11	H37	1.097074
C11	H38	1.087540
C11	C15	1.521867
C12	H40	1.096230
C12	H39	1.087562
C12	C16	1.519394
C13	C19	1.381777
C13	H41	1.082992
C14	C20	1.386879
C14	H42	1.080902
C15	H44	1.091449
C15	H43	1.098749
C16	H46	1.100163
C16	H45	1.091011
C17	C20	1.390187
C17	C18	1.477246
C17	C19	1.395124
C18	C23	1.479213
C18	C22	1.339070
C19	H47	1.082873
C20	H48	1.083097
C21	C22	1.495554
C22	H49	1.084425
C23	C24	1.388524
C23	C25	1.395586
C24	H50	1.080967
C24	C26	1.388457
C25	C27	1.382358
C25	H51	1.081567
C27	H52	1.083611

Total SCF energy

	Value	Units
Total Energy	-1573.64472181	Eh
Nuclear Repulsion	2624.13810338	Eh
Electronic Energy	-4197.78282519	Eh
One Electron Energy	-7363.94892594	Eh
Two Electron Energy	3166.16610075	Eh
Potential Energy	-3141.71259268	Eh
Kinetic Energy	1568.06787087	Eh
Virial Ratio	2.00355651
Dispersion correction	-0.030644401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.21205	-40.51971	1.69233
y	16.62388	-15.95859	0.66528
z	-13.81481	12.54764	-1.26717
μ [Debye]			5.63357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.64472181	Eh
Final Single Point Energy	-1573.67536621
Nuclear Repulsion	2624.13810338	Eh
Dispersion correction	-0.030644401	Eh

Report data

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