pyrimorph_CONF1_gas

Title:	pyrimorph_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398694
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_gas
Cl	-1.129685	-4.061392	0.721710
O	-4.916516	0.350192	1.608268
O	-2.328304	3.035220	-1.527511
N	-2.959844	1.906293	0.328919
N	-2.267534	-2.688632	-1.169036
C	5.749538	0.236634	0.242484
C	4.244581	0.422252	0.094920
C	6.038253	-1.214356	0.649112
C	6.344859	1.161334	1.304611
C	6.436912	0.539048	-1.095471
C	-2.684239	1.279142	1.605817
C	-4.370405	2.171774	0.111661
C	3.505987	1.291127	0.891449
C	3.541450	-0.313886	-0.860776
C	-3.556556	0.042994	1.771849
C	-5.164552	0.896345	0.337914
C	1.443234	0.695549	-0.221450
C	-0.012689	0.854824	-0.409876
C	2.133981	1.423634	0.740212
C	2.174719	-0.187895	-1.015645
C	-2.039487	2.369169	-0.551279
C	-0.597748	2.054660	-0.311297
C	-0.790641	-0.370173	-0.697575
C	-0.586657	-1.518053	0.059508
C	-1.739529	-0.423375	-1.716849
C	-1.361707	-2.633240	-0.224892
C	-2.444616	-1.598575	-1.905230
H	5.561722	-1.458574	1.599476
H	7.112583	-1.373104	0.761243
H	5.678064	-1.927724	-0.092781
H	6.182762	2.214376	1.068587
H	7.422575	1.005628	1.367991
H	5.933052	0.967069	2.296342
H	6.095805	-0.120495	-1.893699
H	7.516964	0.408265	-1.005538
H	6.248208	1.565444	-1.412752
H	-1.633669	1.009236	1.683480
H	-2.902087	1.989366	2.412921
H	-4.709072	2.952117	0.803082
H	-4.516745	2.540214	-0.901134
H	3.992147	1.877533	1.658399
H	4.068361	-1.006273	-1.505536
H	-3.433732	-0.367270	2.775346
H	-3.240696	-0.725731	1.052660
H	-4.917448	0.171607	-0.451989
H	-6.233597	1.106433	0.278641
H	1.592937	2.092118	1.398762
H	1.671741	-0.774672	-1.774049
H	0.026927	2.931284	-0.179729
H	0.152045	-1.544281	0.848771
H	-1.913028	0.425948	-2.363108
H	-3.186417	-1.673127	-2.691691

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	1.729019
O2	C15	1.403788
O2	C16	1.404850
O3	C21	1.216580
N4	C11	1.449050
N4	C12	1.451676
N4	C21	1.355013
N5	C26	1.309580
N5	C27	1.327239
C6	C7	1.523524
C6	C8	1.534299
C6	C10	1.534295
C6	C9	1.528918
C7	C13	1.391015
C7	C14	1.396298
C8	H30	1.090429
C8	H29	1.091769
C8	H28	1.090833
C9	H31	1.091275
C9	H33	1.091263
C9	H32	1.090749
C10	H36	1.090764
C10	H35	1.091652
C10	H34	1.090192
C11	H38	1.096947
C11	H37	1.087464
C11	C15	1.522027
C12	H40	1.087620
C12	H39	1.096218
C12	C16	1.519401
C13	C19	1.386662
C13	H41	1.080942
C14	H42	1.082936
C14	C20	1.381236
C15	H44	1.099063
C15	H43	1.091058
C16	H46	1.091104
C16	H45	1.100115
C17	C18	1.476680
C17	C19	1.389976
C17	C20	1.395095
C18	C22	1.338513
C18	C23	1.479391
C19	H47	1.083184
C20	H48	1.082807
C21	C22	1.495031
C22	H49	1.084435
C23	C25	1.393606
C23	C24	1.390112
C24	C26	1.387526
C24	H50	1.081344
C25	H51	1.081250
C25	C27	1.383376
C27	H52	1.083673

Total SCF energy

	Value	Units
Total Energy	-1573.64482317	Eh
Nuclear Repulsion	2615.66473629	Eh
Electronic Energy	-4189.30955946	Eh
One Electron Energy	-7346.97524443	Eh
Two Electron Energy	3157.66568498	Eh
Potential Energy	-3141.71696259	Eh
Kinetic Energy	1568.07213942	Eh
Virial Ratio	2.00355384
Dispersion correction	-0.030072946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.99347	-30.81913	1.17434
y	17.14796	-16.68552	0.46244
z	4.03484	-3.35921	0.67563
μ [Debye]			3.63877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.64482317	Eh
Final Single Point Energy	-1573.67489611
Nuclear Repulsion	2615.66473629	Eh
Dispersion correction	-0.030072946	Eh

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