pyrimorph_CONF3_water

Title:	pyrimorph_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398673
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_CONF3_water
Cl	-1.200222	-3.984574	0.885245
O	-4.845252	0.341722	1.612730
O	-2.359291	2.961484	-1.648973
N	-2.947174	1.962299	0.293725
N	-2.304824	-2.704057	-1.090659
C	5.744970	0.246658	0.240553
C	4.236348	0.388652	0.070289
C	6.427203	1.187590	-0.760484
C	6.206989	-1.188281	-0.027368
C	6.189154	0.621734	1.656533
C	-2.641845	1.351729	1.577754
C	-4.373434	2.167089	0.088439
C	3.506152	1.335517	0.790193
C	3.529052	-0.390189	-0.846498
C	-3.463396	0.090096	1.770567
C	-5.114631	0.865925	0.327946
C	1.439985	0.697306	-0.292944
C	-0.016552	0.851056	-0.484973
C	2.139868	1.486013	0.617892
C	2.161908	-0.247046	-1.021150
C	-2.052765	2.339686	-0.630243
C	-0.608191	2.048720	-0.404028
C	-0.798598	-0.381268	-0.728407
C	-0.614392	-1.489893	0.091082
C	-1.742006	-0.475723	-1.747943
C	-1.401925	-2.603145	-0.143745
C	-2.466553	-1.645613	-1.879877
H	6.144030	2.227017	-0.584630
H	6.159400	0.937774	-1.788741
H	7.513806	1.118294	-0.672341
H	5.703696	-1.901629	0.628157
H	7.279464	-1.269576	0.157460
H	6.038635	-1.501391	-1.058017
H	6.008517	1.670608	1.892977
H	7.262426	0.454221	1.760522
H	5.684817	0.014409	2.410628
H	-1.583295	1.119429	1.659646
H	-2.879217	2.067321	2.371117
H	-4.731992	2.938734	0.776368
H	-4.562765	2.511401	-0.924813
H	3.996734	1.968728	1.516745
H	4.040708	-1.132132	-1.444468
H	-3.310363	-0.290814	2.780903
H	-3.135346	-0.682281	1.064061
H	-4.840142	0.138780	-0.448920
H	-6.189066	1.040431	0.262179
H	1.611640	2.212522	1.223028
H	1.658659	-0.877477	-1.743839
H	0.000937	2.935895	-0.265741
H	0.107131	-1.478879	0.896226
H	-1.905632	0.334592	-2.444117
H	-3.204684	-1.742842	-2.665844

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	1.734316
O2	C16	1.413515
O2	C15	1.413419
O3	C21	1.232234
N4	C11	1.454219
N4	C12	1.455438
N4	C21	1.340189
N5	C27	1.330160
N5	C26	1.312271
C6	C7	1.524825
C6	C9	1.531108
C6	C8	1.533907
C6	C10	1.530680
C7	C14	1.395478
C7	C13	1.395708
C8	H29	1.091531
C8	H30	1.092372
C8	H28	1.091568
C9	H33	1.090238
C9	H31	1.091734
C9	H32	1.091317
C10	H35	1.091232
C10	H34	1.090262
C10	H36	1.091723
C11	H38	1.094460
C11	H37	1.086829
C11	C15	1.517841
C12	H40	1.086773
C12	H39	1.094187
C12	C16	1.516497
C13	C19	1.385305
C13	H41	1.081436
C14	H42	1.081591
C14	C20	1.385668
C15	H43	1.090546
C15	H44	1.096966
C16	H46	1.090499
C16	H45	1.098911
C17	C18	1.477164
C17	C19	1.393383
C17	C20	1.394008
C18	C22	1.338278
C18	C23	1.479689
C19	H47	1.083065
C20	H48	1.083043
C21	C22	1.490848
C22	H49	1.085007
C23	C25	1.392262
C23	C24	1.390879
C24	C26	1.383720
C24	H50	1.081191
C25	H51	1.080760
C25	C27	1.382396
C27	H52	1.082606

Solvation input


CPCM Dielectric	-0.04250163Eh
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	-1573.66623841	Eh
Nuclear Repulsion	2618.54601668	Eh
Electronic Energy	-4192.21225510	Eh
One Electron Energy	-7352.60655372	Eh
Two Electron Energy	3160.39429862	Eh
Potential Energy	-3141.68007294	Eh
Kinetic Energy	1568.01383453	Eh
Virial Ratio	2.00360482
Dispersion correction	-0.030308218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.46254	-30.93808	1.52446
y	17.34090	-16.66472	0.67619
z	3.59315	-2.38424	1.20891
μ [Debye]			5.23553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.66623841	Eh
Final Single Point Energy	-1573.69654663
CPCM Dielectric	-0.04250163	Eh
Nuclear Repulsion	2618.54601668	Eh
Dispersion correction	-0.030308218	Eh

Report data

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