propisochlor_CONF13_octanol

Title:	propisochlor_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366207
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_CONF13_octanol
Cl	0.966271	1.341417	2.606827
O	-2.246964	-0.298930	-0.922244
O	-0.841285	2.610926	0.077059
N	-0.045489	0.593686	-0.572160
C	1.023318	-0.356209	-0.580616
C	1.030747	-1.436706	0.303372
C	2.042038	-0.175989	-1.529631
C	-1.163838	0.364927	-1.483087
C	-0.072024	-1.721789	1.286002
C	2.105923	-2.324946	0.240131
C	-3.318273	0.472789	-0.373896
C	3.090546	-1.085036	-1.561272
C	0.032634	1.762388	0.112065
C	3.125392	-2.153773	-0.676424
C	2.010869	0.979213	-2.485773
C	-0.926399	-2.912120	0.857115
C	-4.614646	-0.086516	-0.929844
C	-3.295772	0.420964	1.143512
C	1.264902	1.998850	0.967181
H	-0.783491	-0.271674	-2.282242
H	-1.460011	1.321002	-1.923068
H	0.373364	-1.936949	2.259893
H	-0.704540	-0.848568	1.427273
H	2.136670	-3.163165	0.926642
H	-3.218455	1.513733	-0.699982
H	3.886535	-0.955457	-2.284350
H	3.951317	-2.853162	-0.705363
H	1.953568	1.942231	-1.974714
H	2.909212	0.993554	-3.101522
H	1.154553	0.927903	-3.161114
H	-1.712389	-3.104175	1.589102
H	-0.330826	-3.822269	0.769531
H	-1.405833	-2.736061	-0.105496
H	-4.753274	-1.130396	-0.640216
H	-5.466463	0.478959	-0.549903
H	-4.638311	-0.028449	-2.019139
H	-3.399336	-0.605318	1.502822
H	-4.127444	0.998462	1.550527
H	-2.378054	0.837308	1.558976
H	1.417791	3.070545	1.066743
H	2.174605	1.541354	0.588962

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	1.791602
O2	C11	1.429664
O2	C8	1.388673
O3	C13	1.218596
N4	C13	1.356514
N4	C5	1.429937
N4	C8	1.460419
C5	C6	1.396053
C5	C7	1.403887
C6	C9	1.504306
C6	C10	1.396056
C7	C12	1.388069
C7	C15	1.499890
C8	H21	1.093335
C8	H20	1.090217
C9	H22	1.092304
C9	C16	1.526692
C9	H23	1.087451
C10	H24	1.083907
C10	C14	1.381554
C11	C18	1.518459
C11	H25	1.095381
C11	C17	1.517394
C12	C14	1.387937
C12	H26	1.083158
C13	C19	1.518428
C14	H27	1.082652
C15	H29	1.089207
C15	H28	1.091727
C15	H30	1.091785
C16	H32	1.091215
C16	H31	1.091087
C16	H33	1.089713
C17	H36	1.091098
C17	H34	1.092148
C17	H35	1.090738
C18	H39	1.090027
C18	H38	1.091258
C18	H37	1.092284
C19	H40	1.087114
C19	H41	1.086237

Solvation input


CPCM Dielectric	-0.02317194Eh
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	-1250.36889961	Eh
Nuclear Repulsion	1717.83031002	Eh
Electronic Energy	-2968.19920963	Eh
One Electron Energy	-5123.65006523	Eh
Two Electron Energy	2155.45085560	Eh
Potential Energy	-2496.40834965	Eh
Kinetic Energy	1246.03945004	Eh
Virial Ratio	2.00347457
Dispersion correction	-0.024976964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.71719	15.79405	1.07685
y	-9.78069	9.23010	-0.55059
z	-9.88527	8.77239	-1.11288
μ [Debye]			4.17758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36889961	Eh
Final Single Point Energy	-1250.39387658
CPCM Dielectric	-0.02317194	Eh
Nuclear Repulsion	1717.83031002	Eh
Dispersion correction	-0.024976964	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License