propisochlor_CONF28_octanol

Title:	propisochlor_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366187
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_CONF28_octanol
Cl	2.282379	2.305292	1.002387
O	-2.286091	-0.353047	-1.216992
O	-1.115775	2.383646	0.679118
N	-0.258842	0.547271	-0.335281
C	0.752464	-0.458522	-0.413659
C	0.645397	-1.632673	0.342643
C	1.813090	-0.256754	-1.307582
C	-1.251562	0.560915	-1.401692
C	-0.486875	-1.892927	1.304058
C	1.636530	-2.600254	0.192499
C	-3.318284	-0.001640	-0.294188
C	2.783907	-1.246294	-1.419056
C	-0.272803	1.505376	0.625635
C	2.697244	-2.410906	-0.675810
C	1.919150	0.961349	-2.177396
C	-0.022835	-2.260591	2.709934
C	-4.174250	1.146123	-0.804506
C	-4.142384	-1.255490	-0.081447
C	0.838452	1.474186	1.659363
H	-0.752175	0.262564	-2.323426
H	-1.603856	1.585333	-1.532317
H	-1.144270	-1.027543	1.368966
H	-1.101568	-2.705839	0.906891
H	1.573618	-3.520490	0.760098
H	-2.875957	0.285338	0.667363
H	3.613896	-1.099756	-2.099994
H	3.457681	-3.175064	-0.775514
H	1.580723	0.736495	-3.191651
H	1.333912	1.804587	-1.819337
H	2.955673	1.289100	-2.255319
H	-0.883143	-2.405364	3.364692
H	0.594594	-1.473537	3.146077
H	0.555675	-3.184402	2.728881
H	-3.610727	2.070945	-0.934155
H	-4.641991	0.894396	-1.758468
H	-4.968145	1.359452	-0.087390
H	-4.614315	-1.583559	-1.009852
H	-4.933298	-1.065000	0.644396
H	-3.533851	-2.076279	0.301202
H	1.140340	0.475026	1.960976
H	0.512721	2.027267	2.536138

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	1.790888
O2	C11	1.428452
O2	C8	1.392728
O3	C13	1.218532
N4	C5	1.428462
N4	C13	1.357026
N4	C8	1.457021
C5	C7	1.401690
C5	C6	1.400745
C6	C10	1.393234
C6	C9	1.508009
C7	C15	1.500533
C7	C12	1.390720
C8	H20	1.089951
C8	H21	1.091149
C9	H22	1.088701
C9	H23	1.093808
C9	C16	1.525450
C10	C14	1.383809
C10	H24	1.083033
C11	C18	1.515434
C11	C17	1.520020
C11	H25	1.096627
C12	H26	1.083527
C12	C14	1.384285
C13	C19	1.518043
C14	H27	1.082655
C15	H30	1.089896
C15	H29	1.087088
C15	H28	1.092614
C16	H32	1.091281
C16	H33	1.090165
C16	H31	1.090778
C17	H36	1.090887
C17	H34	1.090717
C17	H35	1.091875
C18	H38	1.090266
C18	H39	1.091067
C18	H37	1.091918
C19	H40	1.086475
C19	H41	1.086616

Solvation input


CPCM Dielectric	-0.02438155Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.36906509	Eh
Nuclear Repulsion	1710.19673790	Eh
Electronic Energy	-2960.56580299	Eh
One Electron Energy	-5108.01045485	Eh
Two Electron Energy	2147.44465186	Eh
Potential Energy	-2496.40667480	Eh
Kinetic Energy	1246.03760971	Eh
Virial Ratio	2.00347618
Dispersion correction	-0.024166957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.27714	19.50852	0.23138
y	-13.66987	12.28966	-1.38021
z	-0.92510	1.08457	0.15947
μ [Debye]			3.58019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36906509	Eh
Final Single Point Energy	-1250.39323205
CPCM Dielectric	-0.02438155	Eh
Nuclear Repulsion	1710.1967379	Eh
Dispersion correction	-0.024166957	Eh

Report data

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