pyrimorph_CONF2_water

Title:	pyrimorph_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398674
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_water
Cl	-3.387659	-3.030149	1.565230
O	-4.650177	0.763510	-1.642558
O	-2.171068	1.849938	2.392088
N	-2.774170	1.766006	0.213641
N	-1.974709	-3.002411	-0.617953
C	5.967570	0.482395	-0.500610
C	4.464103	0.528464	-0.257953
C	6.507044	1.806122	-1.038951
C	6.275755	-0.616371	-1.525556
C	6.688282	0.165760	0.815159
C	-2.484873	1.763910	-1.211020
C	-4.200803	1.806577	0.498506
C	3.802434	-0.599641	0.235493
C	3.687757	1.653628	-0.524620
C	-3.265426	0.663806	-1.906787
C	-4.900046	0.690517	-0.253599
C	1.664270	0.526475	0.175285
C	0.205285	0.524305	0.409352
C	2.434529	-0.606982	0.442841
C	2.315504	1.654007	-0.315729
C	-1.869960	1.736592	1.202188
C	-0.422653	1.615200	0.865209
C	-0.530827	-0.715487	0.077818
C	-1.485103	-1.248224	0.934926
C	-0.303446	-1.372579	-1.131196
C	-2.170041	-2.377177	0.516113
C	-1.046976	-2.496803	-1.429918
H	6.057236	2.074647	-1.996507
H	7.583537	1.725168	-1.197239
H	6.341516	2.631950	-0.344645
H	7.349540	-0.663782	-1.718704
H	5.775289	-0.421709	-2.476062
H	5.961893	-1.601828	-1.178669
H	6.496597	0.932880	1.567629
H	7.767346	0.122314	0.653473
H	6.381136	-0.794655	1.231384
H	-2.771900	2.734940	-1.626652
H	-1.421398	1.636389	-1.395647
H	-4.377262	1.693027	1.564759
H	-4.603251	2.777512	0.194540
H	4.361400	-1.499083	0.463329
H	4.141061	2.553514	-0.916695
H	-2.888806	-0.317803	-1.594988
H	-3.127748	0.749637	-2.985267
H	-5.977897	0.771045	-0.108277
H	-4.575748	-0.280533	0.146364
H	1.965775	-1.504281	0.827856
H	1.746528	2.541752	-0.563019
H	0.161434	2.488880	1.135423
H	-1.683377	-0.814814	1.904880
H	0.427805	-1.007422	-1.839050
H	-0.894747	-3.019960	-2.365235

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	1.734823
O2	C16	1.413142
O2	C15	1.413256
O3	C21	1.232629
N4	C12	1.455361
N4	C21	1.340032
N4	C11	1.453739
N5	C27	1.332522
N5	C26	1.309648
C6	C8	1.527448
C6	C7	1.523620
C6	C9	1.533877
C6	C10	1.533275
C7	C14	1.392774
C7	C13	1.397825
C8	H30	1.091537
C8	H28	1.091488
C8	H29	1.091076
C9	H33	1.090855
C9	H31	1.092048
C9	H32	1.091706
C10	H36	1.090862
C10	H35	1.091975
C10	H34	1.091525
C11	H37	1.094547
C11	H38	1.086889
C11	C15	1.517756
C12	H39	1.086705
C12	H40	1.094109
C12	C16	1.516639
C13	C19	1.383550
C13	H41	1.083212
C14	H42	1.081204
C14	C20	1.388061
C15	H44	1.090615
C15	H43	1.096639
C16	H46	1.099126
C16	H45	1.090581
C17	C20	1.391592
C17	C18	1.477643
C17	C19	1.396284
C18	C23	1.479480
C18	C22	1.338717
C19	H47	1.083103
C20	H48	1.083041
C21	C22	1.490969
C22	H49	1.085122
C23	C24	1.388915
C23	C25	1.394700
C24	H50	1.080725
C24	C26	1.385308
C25	C27	1.380562
C25	H51	1.081261
C27	H52	1.082444

Solvation input


CPCM Dielectric	-0.04312840Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1573.66744872	Eh
Nuclear Repulsion	2623.29510142	Eh
Electronic Energy	-4196.96255014	Eh
One Electron Energy	-7362.16767520	Eh
Two Electron Energy	3165.20512507	Eh
Potential Energy	-3141.67583392	Eh
Kinetic Energy	1568.00838520	Eh
Virial Ratio	2.00360908
Dispersion correction	-0.030628553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.07398	-39.83555	2.23843
y	16.90067	-15.84480	1.05587
z	-14.04312	11.84063	-2.20249
μ [Debye]			8.42115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.66744872	Eh
Final Single Point Energy	-1573.69807727
CPCM Dielectric	-0.0431284	Eh
Nuclear Repulsion	2623.29510142	Eh
Dispersion correction	-0.030628553	Eh

Report data

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