propisochlor_CONF45_octanol

Title:	propisochlor_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366179
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_CONF45_octanol
Cl	1.997763	2.762890	0.971079
O	-2.350788	-0.480888	-1.219252
O	-1.131564	2.263058	0.590249
N	-0.288160	0.376794	-0.341331
C	0.765221	-0.587395	-0.413097
C	0.678167	-1.778490	0.316637
C	1.856687	-0.319972	-1.250150
C	-1.270230	0.372852	-1.422193
C	-0.478946	-2.114522	1.218656
C	1.731545	-2.684538	0.222530
C	-3.354138	-0.069538	-0.289482
C	2.889924	-1.250360	-1.308773
C	-0.275974	1.397190	0.555246
C	2.832635	-2.422662	-0.574681
C	1.933523	0.904568	-2.114521
C	-0.255984	-1.710076	2.672755
C	-4.142292	1.130208	-0.787848
C	-4.252222	-1.271441	-0.075619
C	0.887229	1.471613	1.530391
H	-0.766823	0.004987	-2.316052
H	-1.575812	1.403081	-1.613167
H	-1.397104	-1.660506	0.854632
H	-0.636037	-3.194154	1.176250
H	1.681498	-3.610764	0.782886
H	-2.887388	0.183200	0.669970
H	3.746156	-1.050546	-1.941951
H	3.643794	-3.137487	-0.631353
H	1.320659	1.730071	-1.761918
H	2.959550	1.264629	-2.182596
H	1.609088	0.673105	-3.131664
H	0.681534	-2.109109	3.061851
H	-1.063112	-2.090161	3.300141
H	-0.235255	-0.627911	2.797362
H	-3.529381	2.024035	-0.897701
H	-4.615695	0.918853	-1.748153
H	-4.929162	1.373270	-0.073176
H	-4.749528	-1.566315	-1.001813
H	-5.024761	-1.034392	0.656065
H	-3.693718	-2.129942	0.300211
H	1.470391	0.562892	1.632574
H	0.508232	1.767069	2.506309

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	1.792627
O2	C11	1.428423
O2	C8	1.392000
O3	C13	1.217779
N4	C13	1.358384
N4	C8	1.460390
N4	C5	1.429833
C5	C7	1.401239
C5	C6	1.399570
C6	C10	1.392618
C6	C9	1.505147
C7	C15	1.500846
C7	C12	1.391631
C8	H20	1.089829
C8	H21	1.091432
C9	H23	1.091825
C9	H22	1.087041
C9	C16	1.525678
C10	C14	1.384386
C10	H24	1.083697
C11	C18	1.515541
C11	C17	1.519522
C11	H25	1.096485
C12	H26	1.083500
C12	C14	1.384365
C13	C19	1.519700
C14	H27	1.082666
C15	H29	1.089500
C15	H28	1.086916
C15	H30	1.092434
C16	H31	1.090671
C16	H33	1.089513
C16	H32	1.090657
C17	H36	1.090413
C17	H34	1.089337
C17	H35	1.091314
C18	H38	1.090124
C18	H39	1.090962
C18	H37	1.091833
C19	H40	1.084570
C19	H41	1.087818

Solvation input


CPCM Dielectric	-0.02394980Eh
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	-1250.36907125	Eh
Nuclear Repulsion	1705.97586020	Eh
Electronic Energy	-2956.34493146	Eh
One Electron Energy	-5099.45174790	Eh
Two Electron Energy	2143.10681644	Eh
Potential Energy	-2496.41543252	Eh
Kinetic Energy	1246.04636127	Eh
Virial Ratio	2.00346914
Dispersion correction	-0.024314436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.31840	18.79061	0.47221
y	-14.30706	12.74462	-1.56245
z	-0.85971	0.98179	0.12208
μ [Debye]			4.16042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36907125	Eh
Final Single Point Energy	-1250.39338569
CPCM Dielectric	-0.0239498	Eh
Nuclear Repulsion	1705.9758602	Eh
Dispersion correction	-0.024314436	Eh

Report data

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