propisochlor_CONF125_octanol

Title:	propisochlor_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366208
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_CONF125_octanol
Cl	1.344216	2.876810	2.232413
O	-2.236623	-0.434782	-1.197252
O	-0.777198	2.366627	0.362947
N	-0.089621	0.401048	-0.531460
C	0.907690	-0.621214	-0.597976
C	0.821081	-1.734402	0.250906
C	1.933194	-0.488653	-1.539405
C	-1.150607	0.371297	-1.528879
C	-0.305881	-1.859610	1.245889
C	1.801232	-2.715069	0.137487
C	-3.154584	0.058851	-0.220735
C	2.890217	-1.496654	-1.622673
C	0.041331	1.472845	0.296824
C	2.824095	-2.599758	-0.792040
C	2.017028	0.687475	-2.467162
C	-0.186897	-3.004807	2.237515
C	-3.938625	1.261347	-0.721927
C	-4.078821	-1.095278	0.113911
C	1.315676	1.484655	1.130105
H	-0.733728	-0.059782	-2.439032
H	-1.439558	1.399953	-1.751868
H	-0.408767	-0.925133	1.803651
H	-1.241165	-1.968796	0.693568
H	1.772372	-3.586822	0.777038
H	-2.610751	0.341015	0.689093
H	3.693933	-1.407904	-2.343662
H	3.575543	-3.376008	-0.862726
H	3.047519	0.858888	-2.777202
H	1.435321	0.511992	-3.375640
H	1.647098	1.611882	-2.024999
H	-1.030876	-2.979967	2.927408
H	0.724153	-2.939539	2.834165
H	-0.200796	-3.979759	1.748648
H	-4.502363	1.016546	-1.624629
H	-4.650180	1.578236	0.041744
H	-3.305529	2.122098	-0.937343
H	-4.795469	-0.791910	0.877536
H	-3.528400	-1.954224	0.500982
H	-4.643313	-1.418972	-0.763278
H	2.190184	1.550593	0.482295
H	1.415656	0.581298	1.729703

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	1.775948
O2	C8	1.392541
O2	C11	1.428255
O3	C13	1.213758
N4	C13	1.360864
N4	C5	1.429711
N4	C8	1.456510
C5	C6	1.402601
C5	C7	1.398399
C6	C10	1.391139
C6	C9	1.508546
C7	C12	1.392441
C7	C15	1.500346
C8	H20	1.089952
C8	H21	1.091490
C9	C16	1.519525
C9	H22	1.093129
C9	H23	1.091667
C10	H24	1.081578
C10	C14	1.386927
C11	C17	1.520497
C11	H25	1.096886
C11	C18	1.515987
C12	H26	1.083356
C12	C14	1.382448
C13	C19	1.522646
C14	H27	1.082698
C15	H28	1.089688
C15	H30	1.089442
C15	H29	1.092936
C16	H32	1.090992
C16	H33	1.090741
C16	H31	1.090353
C17	H35	1.090836
C17	H36	1.090003
C17	H34	1.092062
C18	H37	1.090293
C18	H38	1.091135
C18	H39	1.092195
C19	H41	1.088838
C19	H40	1.090307

Solvation input


CPCM Dielectric	-0.02625033Eh
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	-1250.37150145	Eh
Nuclear Repulsion	1682.80528934	Eh
Electronic Energy	-2933.17679079	Eh
One Electron Energy	-5052.94254443	Eh
Two Electron Energy	2119.76575364	Eh
Potential Energy	-2496.40042984	Eh
Kinetic Energy	1246.02892838	Eh
Virial Ratio	2.00348513
Dispersion correction	-0.022961007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.96189	15.84242	0.88053
y	-16.86955	15.23060	-1.63895
z	-6.94938	6.21175	-0.73763
μ [Debye]			5.08715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.37150145	Eh
Final Single Point Energy	-1250.39446246
CPCM Dielectric	-0.02625033	Eh
Nuclear Repulsion	1682.80528934	Eh
Dispersion correction	-0.022961007	Eh

Report data

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