pyrimorph_CONF4_water

Title:	pyrimorph_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398672
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_CONF4_water
Cl	-1.096912	-4.167503	-0.785715
O	-4.916332	1.367772	-2.208902
O	-2.494934	2.706541	1.738983
N	-3.038605	1.510023	-0.105595
N	-2.107765	-2.961097	1.285979
C	5.720615	0.351368	-0.278429
C	4.218174	0.481634	-0.060181
C	6.032066	-1.067295	-0.771100
C	6.457167	0.600990	1.042861
C	6.242619	1.345699	-1.314198
C	-2.707622	0.835007	-1.348444
C	-4.467119	1.525145	0.167450
C	3.572238	-0.340825	0.867215
C	3.425663	1.380659	-0.770281
C	-3.531619	1.421433	-2.482212
C	-5.227892	2.073427	-1.024520
C	1.418393	0.628774	0.351950
C	-0.039577	0.703923	0.571320
C	2.204819	-0.276613	1.067339
C	2.054288	1.452823	-0.572022
C	-2.158542	2.047447	0.754216
C	-0.702374	1.864577	0.501001
C	-0.747523	-0.566677	0.845189
C	-0.567967	-1.656656	0.000581
C	-1.608690	-0.714600	1.929097
C	-1.284594	-2.807309	0.276150
C	-2.260225	-1.921297	2.101618
H	5.531604	-1.276306	-1.718470
H	5.720126	-1.827739	-0.054057
H	7.106185	-1.185320	-0.928496
H	6.156661	-0.099807	1.822612
H	6.275293	1.611538	1.412962
H	7.533762	0.488105	0.899692
H	5.787917	1.195429	-2.294893
H	7.319717	1.218852	-1.433318
H	6.067651	2.380863	-1.015556
H	-1.653721	0.955939	-1.586850
H	-2.912251	-0.235925	-1.252980
H	-4.793282	0.501409	0.378901
H	-4.678711	2.129031	1.045721
H	4.141988	-1.055597	1.448361
H	3.865637	2.036517	-1.508587
H	-3.354690	0.846597	-3.391838
H	-3.214634	2.456089	-2.668278
H	-5.010288	3.142846	-1.143922
H	-6.299205	1.965985	-0.851832
H	1.749772	-0.933213	1.798683
H	1.473684	2.146986	-1.166943
H	-0.152943	2.788768	0.357463
H	0.093321	-1.602073	-0.853110
H	-1.762337	0.085356	2.639951
H	-2.932984	-2.063639	2.937597

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	1.735773
O2	C15	1.412448
O2	C16	1.413428
O3	C21	1.231800
N4	C12	1.454453
N4	C21	1.342613
N4	C11	1.452539
N5	C27	1.330299
N5	C26	1.311875
C6	C8	1.533731
C6	C7	1.523788
C6	C9	1.533176
C6	C10	1.527743
C7	C13	1.397761
C7	C14	1.393040
C8	H29	1.090749
C8	H30	1.091987
C8	H28	1.091631
C9	H33	1.091924
C9	H32	1.091449
C9	H31	1.090611
C10	H36	1.091497
C10	H35	1.091064
C10	H34	1.091374
C11	H37	1.087276
C11	H38	1.094478
C11	C15	1.519308
C12	H40	1.086651
C12	C16	1.516635
C12	H39	1.095048
C13	H41	1.083164
C13	C19	1.383477
C14	C20	1.387510
C14	H42	1.081121
C15	H44	1.098004
C15	H43	1.090486
C16	H45	1.097846
C16	H46	1.090448
C17	C20	1.391813
C17	C18	1.476295
C17	C19	1.396414
C18	C23	1.480073
C18	C22	1.338418
C19	H47	1.083077
C20	H48	1.083002
C21	C22	1.489290
C22	H49	1.084715
C23	C25	1.392245
C23	C24	1.390560
C24	C26	1.383291
C24	H50	1.081235
C25	H51	1.081134
C25	C27	1.382165
C27	H52	1.082463

Solvation input


CPCM Dielectric	-0.04250035Eh
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	-1573.66648849	Eh
Nuclear Repulsion	2587.06007406	Eh
Electronic Energy	-4160.72656255	Eh
One Electron Energy	-7289.72239992	Eh
Two Electron Energy	3128.99583737	Eh
Potential Energy	-3141.67642809	Eh
Kinetic Energy	1568.00993960	Eh
Virial Ratio	2.00360747
Dispersion correction	-0.028658364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.67241	-30.15509	1.51732
y	20.27148	-19.56698	0.70450
z	-5.41664	4.17165	-1.24499
μ [Debye]			5.30048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.66648849	Eh
Final Single Point Energy	-1573.69514686
CPCM Dielectric	-0.04250035	Eh
Nuclear Repulsion	2587.06007406	Eh
Dispersion correction	-0.028658364	Eh

Report data

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