propisochlor_CONF185_octanol

Title:	propisochlor_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366200
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_CONF185_octanol
Cl	2.133495	2.903761	0.221742
O	-2.108212	0.348514	-0.941304
O	-0.865883	2.373763	1.356867
N	-0.318888	0.336914	0.534866
C	0.680567	-0.576998	0.079486
C	1.080081	-1.616955	0.930840
C	1.223997	-0.430504	-1.202324
C	-1.699441	-0.029549	0.342188
C	0.510573	-1.807397	2.312229
C	2.042846	-2.511404	0.476462
C	-3.332646	-0.233659	-1.370719
C	2.185856	-1.350679	-1.615412
C	-0.021655	1.535781	1.100238
C	2.592631	-2.382024	-0.788270
C	0.813316	0.643897	-2.167222
C	-0.437787	-3.001229	2.396007
C	-4.531297	0.404306	-0.686327
C	-3.395030	-0.076685	-2.876940
C	1.432707	1.800081	1.444965
H	-2.300285	0.441796	1.124303
H	-1.781867	-1.115007	0.465967
H	1.336772	-1.964202	3.010029
H	-0.006443	-0.909326	2.651083
H	2.371361	-3.313678	1.127007
H	-3.320234	-1.307068	-1.130370
H	2.620876	-1.249451	-2.602757
H	3.344758	-3.083312	-1.126993
H	1.687416	1.041978	-2.681988
H	0.152687	0.233833	-2.933459
H	0.293794	1.478381	-1.707373
H	0.065943	-3.930683	2.126932
H	-1.292946	-2.884274	1.729368
H	-0.822189	-3.116010	3.410362
H	-4.514119	0.267207	0.396112
H	-4.576205	1.475592	-0.892709
H	-5.455035	-0.046866	-1.051394
H	-3.405337	0.976020	-3.166985
H	-4.303173	-0.537995	-3.265535
H	-2.545435	-0.558537	-3.363514
H	2.059028	0.914699	1.493222
H	1.467418	2.311371	2.404743

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	1.790388
O2	C8	1.399063
O2	C11	1.422168
O3	C13	1.216878
N4	C8	1.441300
N4	C13	1.358409
N4	C5	1.428816
C5	C7	1.399933
C5	C6	1.402115
C6	C9	1.506268
C6	C10	1.390473
C7	C15	1.501341
C7	C12	1.393749
C8	H20	1.093107
C8	H21	1.095598
C9	H23	1.090256
C9	H22	1.092757
C9	C16	1.526971
C10	C14	1.385117
C10	H24	1.083870
C11	H25	1.100058
C11	C18	1.515663
C11	C17	1.520578
C12	C14	1.383222
C12	H26	1.083670
C13	C19	1.517847
C14	H27	1.082697
C15	H28	1.089726
C15	H30	1.085232
C15	H29	1.091651
C16	H33	1.090805
C16	H32	1.090588
C16	H31	1.090885
C17	H34	1.091222
C17	H35	1.091908
C17	H36	1.090927
C18	H38	1.090200
C18	H39	1.091214
C18	H37	1.091980
C19	H40	1.085591
C19	H41	1.088024

Solvation input


CPCM Dielectric	-0.02831818Eh
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	-1250.36870666	Eh
Nuclear Repulsion	1683.98962014	Eh
Electronic Energy	-2934.35832680	Eh
One Electron Energy	-5055.87492125	Eh
Two Electron Energy	2121.51659445	Eh
Potential Energy	-2496.41332815	Eh
Kinetic Energy	1246.04462150	Eh
Virial Ratio	2.00347025
Dispersion correction	-0.022644308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.27042	20.34046	0.07003
y	-19.20927	16.51484	-2.69443
z	-3.92199	4.23542	0.31343
μ [Debye]			6.89718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36870666	Eh
Final Single Point Energy	-1250.39135097
CPCM Dielectric	-0.02831818	Eh
Nuclear Repulsion	1683.98962014	Eh
Dispersion correction	-0.022644308	Eh

Report data

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