clomeprop_CONF31_octanol

Title:	clomeprop_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377900
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
clomeprop_CONF31_octanol
Cl	-2.518218	-2.675748	0.048296
Cl	-4.427342	2.356229	-0.583198
O	-0.091206	-1.296282	0.896136
O	2.270367	-1.084720	-1.724923
N	2.356668	-0.220781	0.384591
C	0.669365	-1.883993	-0.158233
C	-1.090848	-0.454660	0.519647
C	1.839988	-1.000606	-0.589464
C	1.191881	-3.223113	0.327776
C	-3.387656	-0.139909	-0.270262
C	-2.317214	-0.959578	0.093266
C	-0.922492	0.918098	0.596817
C	3.464341	0.635356	0.338975
C	-3.168897	1.235086	-0.173142
C	-1.962782	1.762653	0.258157
C	-4.678768	-0.742356	-0.727340
C	3.751275	1.347217	1.506437
C	4.279468	0.809283	-0.779588
C	4.830413	2.211640	1.558802
C	5.358384	1.680910	-0.711162
C	5.644724	2.385365	0.447356
H	0.049248	-2.029665	-1.047346
H	1.814804	-3.112276	1.216113
H	1.788764	-3.698252	-0.449627
H	0.361434	-3.886378	0.567042
H	1.906555	-0.280684	1.286774
H	0.016538	1.334138	0.936002
H	-1.828551	2.833072	0.326446
H	-5.132730	-1.342758	0.062080
H	-4.521227	-1.398861	-1.583696
H	-5.401380	0.012560	-1.021741
H	3.124715	1.221283	2.382324
H	4.090038	0.278203	-1.697334
H	5.033472	2.750984	2.474809
H	5.983200	1.802680	-1.586645
H	6.490324	3.059137	0.485733

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	C11	1.728486
Cl2	C14	1.734587
O3	C7	1.359910
O3	C6	1.426733
O4	C8	1.217197
N5	C13	1.400711
N5	H26	1.010012
N5	C8	1.350507
C6	C9	1.517389
C6	H22	1.093749
C6	C8	1.528624
C7	C12	1.385194
C7	C11	1.393096
C9	H24	1.089212
C9	H23	1.090624
C9	H25	1.089409
C10	C14	1.395672
C10	C16	1.496273
C10	C11	1.396372
C12	C15	1.382088
C12	H27	1.081625
C13	C18	1.394943
C13	C17	1.397156
C14	C15	1.385301
C15	H28	1.080962
C16	H30	1.090488
C16	H29	1.090756
C16	H31	1.085697
C17	C19	1.383657
C17	H32	1.084258
C18	C20	1.388696
C18	H33	1.077120
C19	H34	1.082217
C19	C21	1.388739
C20	H35	1.082448
C20	C21	1.385789
C21	H36	1.081888

Solvation input


CPCM Dielectric	-0.02248450Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1744.46267608	Eh
Nuclear Repulsion	1867.95496635	Eh
Electronic Energy	-3612.41764243	Eh
One Electron Energy	-6103.72882531	Eh
Two Electron Energy	2491.31118287	Eh
Potential Energy	-3483.99317869	Eh
Kinetic Energy	1739.53050260	Eh
Virial Ratio	2.00283535
Dispersion correction	-0.017600108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.37285	-22.40960	-0.03675
y	-1.91379	2.15061	0.23683
z	2.82834	-1.42585	1.40248
μ [Debye]			3.61651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.46267608	Eh
Final Single Point Energy	-1744.48027619
CPCM Dielectric	-0.0224845	Eh
Nuclear Repulsion	1867.95496635	Eh
Dispersion correction	-0.017600108	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License