propisochlor_CONF211_water

Title:	propisochlor_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366149
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
propisochlor_CONF211_water
Cl	2.355738	2.848119	2.199380
O	-2.381994	0.026978	-0.199640
O	-0.315700	2.764569	1.115706
N	-0.192021	0.848977	-0.094997
C	0.539235	-0.325724	-0.447867
C	0.535294	-1.438824	0.398966
C	1.220728	-0.334164	-1.673237
C	-1.502133	1.002245	-0.691434
C	-0.146415	-1.454153	1.743489
C	1.226694	-2.577130	-0.015540
C	-3.170474	-0.632044	-1.195261
C	1.884027	-1.493842	-2.053741
C	0.303112	1.778798	0.760458
C	1.884713	-2.610837	-1.231488
C	1.248581	0.871829	-2.563219
C	-1.156285	-2.585662	1.904433
C	-2.362311	-1.666384	-1.961487
C	-4.352703	-1.258509	-0.486450
C	1.721363	1.497743	1.235724
H	-1.402590	0.929332	-1.777413
H	-1.870801	2.001755	-0.459997
H	0.621703	-1.552229	2.515939
H	-0.645400	-0.506456	1.938437
H	1.250364	-3.448148	0.627817
H	-3.548242	0.116459	-1.903424
H	2.413982	-1.516145	-2.997946
H	2.412037	-3.505557	-1.536314
H	1.403580	1.795243	-2.004670
H	2.049152	0.787063	-3.296427
H	0.315534	0.984863	-3.119899
H	-1.630598	-2.530893	2.884529
H	-0.688925	-3.566858	1.822119
H	-1.941852	-2.527122	1.151065
H	-1.516076	-1.225077	-2.490789
H	-1.979941	-2.442645	-1.295584
H	-2.993045	-2.146711	-2.710699
H	-4.937612	-0.513149	0.053503
H	-4.031674	-2.024386	0.222499
H	-5.010897	-1.734203	-1.213274
H	2.391916	1.341100	0.391444
H	1.754485	0.605028	1.859115

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	C19	1.776114
O2	C8	1.402556
O2	C11	1.430829
O3	C13	1.216912
N4	C5	1.427997
N4	C13	1.357029
N4	C8	1.447626
C5	C7	1.402154
C5	C6	1.398618
C6	C10	1.394844
C6	C9	1.507549
C7	C12	1.389101
C7	C15	1.499087
C8	H21	1.090183
C8	H20	1.092966
C9	H22	1.093756
C9	C16	1.525140
C9	H23	1.088632
C10	H24	1.083116
C10	C14	1.382988
C11	H25	1.097479
C11	C18	1.514113
C11	C17	1.519898
C12	C14	1.387003
C12	H26	1.082993
C13	C19	1.521941
C14	H27	1.082365
C15	H28	1.090273
C15	H30	1.092358
C15	H29	1.088895
C16	H32	1.089930
C16	H33	1.090003
C16	H31	1.090211
C17	H34	1.091341
C17	H36	1.090806
C17	H35	1.091886
C18	H38	1.091896
C18	H39	1.089852
C18	H37	1.090518
C19	H40	1.089489
C19	H41	1.089336

Solvation input


CPCM Dielectric	-0.03620590Eh
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	-1250.35923987	Eh
Nuclear Repulsion	1698.06552791	Eh
Electronic Energy	-2948.42476778	Eh
One Electron Energy	-5083.58298804	Eh
Two Electron Energy	2135.15822026	Eh
Potential Energy	-2496.39911574	Eh
Kinetic Energy	1246.03987587	Eh
Virial Ratio	2.00346647
Dispersion correction	-0.024392769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.31911	19.49652	0.17741
y	-23.30248	20.83675	-2.46573
z	-13.88311	11.64998	-2.23313
μ [Debye]			8.46772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35923987	Eh
Final Single Point Energy	-1250.38363263
CPCM Dielectric	-0.0362059	Eh
Nuclear Repulsion	1698.06552791	Eh
Dispersion correction	-0.024392769	Eh

Report data

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