pyrimorph_CONF5_water

Title:	pyrimorph_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398671
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_CONF5_water
Cl	-3.093226	-3.840937	0.192858
O	-4.793672	2.519634	-0.770580
O	-2.247114	0.495638	2.812316
N	-2.845874	1.118975	0.721161
N	-1.840654	-2.784161	-1.828033
C	5.947262	0.731730	-0.250014
C	4.442239	0.613003	-0.042900
C	6.674705	-0.048237	0.851801
C	6.425413	2.181829	-0.209285
C	6.314921	0.143130	-1.617493
C	-2.552881	1.590468	-0.621314
C	-4.264607	0.888407	0.943524
C	3.616794	1.715828	0.162970
C	3.832213	-0.644426	-0.069171
C	-3.419029	2.795670	-0.943769
C	-5.064060	2.117172	0.557306
C	1.647406	0.317923	0.307670
C	0.192934	0.157060	0.504986
C	2.246815	1.573766	0.333362
C	2.466625	-0.792663	0.094607
C	-1.939947	0.830531	1.666995
C	-0.490083	0.944312	1.344995
C	-0.487762	-0.889299	-0.289168
C	-1.354455	-1.801144	0.299672
C	-0.293314	-0.970053	-1.668069
C	-1.997147	-2.706434	-0.529326
C	-0.990728	-1.921440	-2.384432
H	7.755763	0.020024	0.712140
H	6.410837	-1.106764	0.848623
H	6.441550	0.351695	1.840496
H	5.963322	2.789490	-0.989433
H	7.504535	2.215933	-0.367544
H	6.223305	2.656429	0.752666
H	7.391083	0.220377	-1.785314
H	5.812784	0.677923	-2.425746
H	6.046473	-0.911112	-1.697643
H	-1.508429	1.880578	-0.708826
H	-2.744091	0.788111	-1.341398
H	-4.579233	0.029160	0.341488
H	-4.449552	0.646703	1.986847
H	4.029170	2.715068	0.181648
H	4.430802	-1.533744	-0.223260
H	-3.269984	3.077193	-1.987212
H	-3.114582	3.645808	-0.318109
H	-4.849500	2.934792	1.258824
H	-6.129382	1.892053	0.621283
H	1.639125	2.460414	0.464707
H	2.039052	-1.787410	0.069702
H	0.042239	1.668778	1.952131
H	-1.516544	-1.820878	1.368267
H	0.374899	-0.291741	-2.180703
H	-0.868097	-1.995411	-3.457632

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	1.734946
O2	C16	1.413636
O2	C15	1.412740
O3	C21	1.232179
N4	C21	1.341084
N4	C12	1.454445
N4	C11	1.452718
N5	C27	1.332757
N5	C26	1.310409
C6	C7	1.523839
C6	C9	1.527440
C6	C10	1.533500
C6	C8	1.533466
C7	C13	1.392826
C7	C14	1.397837
C8	H29	1.090924
C8	H28	1.092177
C8	H30	1.091707
C9	H31	1.091518
C9	H32	1.091198
C9	H33	1.091532
C10	H36	1.090832
C10	H34	1.091905
C10	H35	1.091521
C11	H37	1.087521
C11	C15	1.518783
C11	H38	1.094924
C12	C16	1.515966
C12	H39	1.095327
C12	H40	1.086806
C13	H41	1.081149
C13	C19	1.387825
C14	H42	1.083023
C14	C20	1.383339
C15	H44	1.098578
C15	H43	1.090983
C16	H45	1.098483
C16	H46	1.090726
C17	C19	1.391795
C17	C18	1.476584
C17	C20	1.396394
C18	C23	1.479491
C18	C22	1.338616
C19	H47	1.082905
C20	H48	1.083033
C21	C22	1.489542
C22	H49	1.084819
C23	C24	1.389011
C23	C25	1.394883
C24	H50	1.080998
C24	C26	1.385583
C25	C27	1.380108
C25	H51	1.081392
C27	H52	1.082713

Solvation input


CPCM Dielectric	-0.04337662Eh
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	-1573.66682337	Eh
Nuclear Repulsion	2585.44679908	Eh
Electronic Energy	-4159.11362245	Eh
One Electron Energy	-7286.60623612	Eh
Two Electron Energy	3127.49261368	Eh
Potential Energy	-3141.66943800	Eh
Kinetic Energy	1568.00261463	Eh
Virial Ratio	2.00361237
Dispersion correction	-0.028790825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.50289	-38.34642	2.15647
y	25.55459	-23.54295	2.01164
z	-5.01438	3.43652	-1.57786
μ [Debye]			8.50143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.66682337	Eh
Final Single Point Energy	-1573.69561419
CPCM Dielectric	-0.04337662	Eh
Nuclear Repulsion	2585.44679908	Eh
Dispersion correction	-0.028790825	Eh

Report data

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