pyrimorph_CONF6_gas

Title:	pyrimorph_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398689
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_CONF6_gas
Cl	-3.451654	-3.185162	-0.215766
O	-4.690803	1.040295	2.607840
O	-2.423837	1.569389	-1.562178
N	-2.883415	1.878094	0.632968
N	-1.637129	-2.994363	-2.074447
C	5.952314	0.481019	0.335126
C	4.442751	0.521181	0.129370
C	6.260193	0.019839	1.766067
C	6.605544	1.847062	0.125466
C	6.567043	-0.507036	-0.665441
C	-2.495943	1.881648	2.026827
C	-4.312699	2.002845	0.423196
C	3.682180	-0.630493	0.340941
C	3.761540	1.660663	-0.287166
C	-3.316147	0.855339	2.798141
C	-5.038733	0.952178	1.246456
C	1.635386	0.507943	-0.247694
C	0.170828	0.498569	-0.421457
C	2.313757	-0.643805	0.152966
C	2.387112	1.655640	-0.474737
C	-2.044574	1.653683	-0.413605
C	-0.589066	1.545238	-0.078818
C	-0.438373	-0.726597	-0.984880
C	-1.514033	-1.338912	-0.361264
C	0.046195	-1.301347	-2.157353
C	-2.073538	-2.453004	-0.967808
C	-0.587653	-2.423488	-2.655916
H	5.877037	-0.980395	1.969351
H	5.822893	0.696899	2.501078
H	7.338655	-0.006346	1.933441
H	6.473355	2.215516	-0.893094
H	7.679136	1.772124	0.303401
H	6.215443	2.598906	0.813581
H	6.180665	-1.517970	-0.531779
H	7.651114	-0.551521	-0.542730
H	6.358125	-0.207337	-1.693300
H	-1.436806	1.646176	2.128357
H	-2.657811	2.878435	2.452855
H	-4.639145	3.004221	0.725686
H	-4.531401	1.882946	-0.635559
H	4.164786	-1.546092	0.659164
H	4.299608	2.576773	-0.487053
H	-3.118233	0.946185	3.867689
H	-3.012334	-0.156990	2.488004
H	-4.807605	-0.047659	0.848805
H	-6.117905	1.097476	1.180518
H	1.763655	-1.559381	0.330813
H	1.898564	2.553766	-0.831649
H	-0.122131	2.405288	0.390980
H	-1.914251	-0.959766	0.568165
H	0.889384	-0.870735	-2.679348
H	-0.241964	-2.888888	-3.571215

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	1.732289
O2	C15	1.400037
O2	C16	1.407901
O3	C21	1.212504
N4	C11	1.446717
N4	C21	1.359901
N4	C12	1.449972
N5	C27	1.328685
N5	C26	1.306971
C6	C7	1.524050
C6	C9	1.528640
C6	C8	1.534623
C6	C10	1.534692
C7	C14	1.391391
C7	C13	1.396275
C8	H28	1.090230
C8	H30	1.091687
C8	H29	1.090817
C9	H33	1.091307
C9	H32	1.090815
C9	H31	1.091191
C10	H36	1.090853
C10	H35	1.091901
C10	H34	1.090477
C11	H38	1.096032
C11	H37	1.089737
C11	C15	1.523473
C12	H40	1.087735
C12	H39	1.095820
C12	C16	1.519468
C13	H41	1.082819
C13	C19	1.381338
C14	H42	1.081078
C14	C20	1.387177
C15	H43	1.091492
C15	H44	1.101498
C16	H45	1.100555
C16	H46	1.090904
C17	C20	1.390629
C17	C18	1.474860
C17	C19	1.395435
C18	C23	1.479731
C18	C22	1.338042
C19	H47	1.082830
C20	H48	1.082911
C21	C22	1.497447
C22	H49	1.085553
C23	C25	1.392780
C23	C24	1.385955
C24	C26	1.386414
C24	H50	1.080631
C25	H51	1.081144
C25	C27	1.381857
C27	H52	1.083453

Total SCF energy

	Value	Units
Total Energy	-1573.64336156	Eh
Nuclear Repulsion	2578.27858524	Eh
Electronic Energy	-4151.92194681	Eh
One Electron Energy	-7272.63669614	Eh
Two Electron Energy	3120.71474934	Eh
Potential Energy	-3141.71334355	Eh
Kinetic Energy	1568.06998199	Eh
Virial Ratio	2.00355429
Dispersion correction	-0.028168149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.15580	-40.42754	1.72826
y	18.30204	-17.29889	1.00316
z	11.13592	-10.07669	1.05923
μ [Debye]			5.74871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.64336156	Eh
Final Single Point Energy	-1573.67152971
Nuclear Repulsion	2578.27858524	Eh
Dispersion correction	-0.028168149	Eh

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