pyrimorph_CONF7_water

Title:	pyrimorph_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398669
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_CONF7_water
Cl	-0.410047	-3.932252	-2.922942
O	-4.971932	1.968880	2.436266
O	-2.708430	1.173101	-1.529925
N	-3.104346	2.359870	0.357723
N	-1.984413	-3.340460	-0.938731
C	5.616856	0.384670	0.675592
C	4.110045	0.434644	0.456652
C	5.909624	0.228703	2.172635
C	6.317057	1.647769	0.177881
C	6.192077	-0.818063	-0.082740
C	-2.758662	2.679570	1.734331
C	-4.533407	2.468907	0.110194
C	3.309360	-0.632973	0.871579
C	3.469822	1.502988	-0.167263
C	-3.587841	1.833390	2.685285
C	-5.294153	1.613597	1.105988
C	1.306608	0.438573	0.043845
C	-0.153572	0.439417	-0.166330
C	1.941544	-0.638422	0.666478
C	2.097460	1.506605	-0.371766
C	-2.308863	1.659194	-0.473039
C	-0.871513	1.567767	-0.096825
C	-0.794759	-0.869294	-0.431507
C	-0.321247	-1.694615	-1.443645
C	-1.865742	-1.322190	0.334009
C	-0.969327	-2.901242	-1.644076
C	-2.420477	-2.552874	0.041554
H	6.987361	0.190604	2.343944
H	5.481611	-0.686659	2.583211
H	5.511937	1.069526	2.743816
H	6.183592	1.798381	-0.894837
H	7.389378	1.568254	0.363188
H	5.963670	2.543722	0.691558
H	5.770314	-1.761480	0.266508
H	7.274008	-0.870719	0.055327
H	5.996502	-0.740704	-1.153799
H	-1.703352	2.498574	1.926170
H	-2.948497	3.741257	1.910082
H	-4.825666	3.516956	0.216370
H	-4.768794	2.162341	-0.905232
H	3.757121	-1.487533	1.363720
H	4.037016	2.353151	-0.520263
H	-3.406659	2.152380	3.712567
H	-3.282261	0.781514	2.598736
H	-5.072426	0.552714	0.924665
H	-6.367496	1.760189	0.979517
H	1.363862	-1.487798	1.009282
H	1.646419	2.345929	-0.886389
H	-0.378669	2.492314	0.183827
H	0.514882	-1.401213	-2.063377
H	-2.257288	-0.734010	1.153433
H	-3.251328	-2.929371	0.624683

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	1.735302
O2	C15	1.412826
O2	C16	1.414105
O3	C21	1.230020
N4	C21	1.346813
N4	C11	1.454907
N4	C12	1.454433
N5	C27	1.330940
N5	C26	1.311802
C6	C7	1.523454
C6	C9	1.527553
C6	C10	1.533790
C6	C8	1.533355
C7	C14	1.393023
C7	C13	1.397522
C8	H29	1.090713
C8	H28	1.091932
C8	H30	1.091506
C9	H33	1.091549
C9	H32	1.091116
C9	H31	1.091431
C10	H36	1.091513
C10	H35	1.091975
C10	H34	1.090823
C11	H38	1.092751
C11	H37	1.087769
C11	C15	1.519168
C12	H40	1.086499
C12	H39	1.093204
C12	C16	1.517200
C13	H41	1.083035
C13	C19	1.383118
C14	H42	1.081247
C14	C20	1.387520
C15	H43	1.090821
C15	H44	1.098778
C16	H45	1.098869
C16	H46	1.090665
C17	C20	1.392434
C17	C18	1.475229
C17	C19	1.396687
C18	C22	1.339195
C18	C23	1.481271
C19	H47	1.082899
C20	H48	1.082931
C21	C22	1.488580
C22	H49	1.084642
C23	C24	1.389169
C23	C25	1.392169
C24	H50	1.081325
C24	C26	1.384243
C25	C27	1.381247
C25	H51	1.081998
C27	H52	1.082637

Solvation input


CPCM Dielectric	-0.04772641Eh
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	-1573.66808871	Eh
Nuclear Repulsion	2557.03019218	Eh
Electronic Energy	-4130.69828089	Eh
One Electron Energy	-7230.54940786	Eh
Two Electron Energy	3099.85112697	Eh
Potential Energy	-3141.68166545	Eh
Kinetic Energy	1568.01357674	Eh
Virial Ratio	2.00360616
Dispersion correction	-0.027493559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.53797	-27.11149	1.42648
y	23.51754	-21.25084	2.26669
z	22.16885	-19.56020	2.60865
μ [Debye]			9.50300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.66808871	Eh
Final Single Point Energy	-1573.69558226
CPCM Dielectric	-0.04772641	Eh
Nuclear Repulsion	2557.03019218	Eh
Dispersion correction	-0.027493559	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License