propisochlor_CONF109_octanol

Title:	propisochlor_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366213
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_CONF109_octanol
Cl	1.597184	3.237041	1.665656
O	-2.283643	-0.526001	-0.919692
O	-0.938691	1.902075	1.414404
N	-0.311631	0.021518	0.313167
C	0.749970	-0.794291	-0.189402
C	1.348914	-1.733638	0.658746
C	1.154073	-0.652320	-1.524289
C	-1.646871	-0.557762	0.319671
C	0.953450	-1.913325	2.101477
C	2.362213	-2.539278	0.143239
C	-3.338499	0.417161	-1.107588
C	2.169359	-1.476998	-1.997167
C	-0.069157	1.215722	0.917191
C	2.768205	-2.417052	-1.172974
C	0.531615	0.354864	-2.444835
C	0.266699	-3.251798	2.363515
C	-2.834857	1.790076	-1.521099
C	-4.262818	-0.169523	-2.158090
C	1.396568	1.627391	0.942885
H	-2.236495	-0.065285	1.095434
H	-1.536677	-1.607914	0.595824
H	1.853804	-1.850776	2.718069
H	0.303564	-1.104760	2.436203
H	2.841420	-3.265163	0.789989
H	-3.895093	0.516283	-0.166065
H	2.497001	-1.375624	-3.024638
H	3.559157	-3.048413	-1.557693
H	1.152444	0.498306	-3.328509
H	-0.450501	0.027048	-2.785913
H	0.398281	1.329489	-1.974194
H	-0.642584	-3.359134	1.770969
H	-0.009486	-3.340513	3.414908
H	0.919279	-4.092088	2.123020
H	-3.682694	2.462360	-1.664128
H	-2.195006	2.243027	-0.764680
H	-2.284472	1.747129	-2.462785
H	-3.747241	-0.291764	-3.113419
H	-5.114123	0.491072	-2.323650
H	-4.651174	-1.142053	-1.851674
H	1.820965	1.656751	-0.059532
H	1.982297	0.920989	1.531345

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	1.775843
O2	C8	1.393739
O2	C11	1.427438
O3	C13	1.214245
N4	C8	1.455498
N4	C13	1.360059
N4	C5	1.430076
C5	C7	1.401920
C5	C6	1.400165
C6	C9	1.506702
C6	C10	1.393405
C7	C15	1.499759
C7	C12	1.390868
C8	H20	1.091787
C8	H21	1.091431
C9	C16	1.527024
C9	H23	1.090032
C9	H22	1.093040
C10	C14	1.382818
C10	H24	1.083898
C11	H25	1.098220
C11	C17	1.519718
C11	C18	1.517273
C12	H26	1.083200
C12	C14	1.386222
C13	C19	1.522656
C14	H27	1.082696
C15	H28	1.089442
C15	H30	1.090493
C15	H29	1.090114
C16	H33	1.090773
C16	H31	1.090609
C16	H32	1.090677
C17	H36	1.091577
C17	H34	1.091444
C17	H35	1.089378
C18	H37	1.092436
C18	H39	1.091112
C18	H38	1.090191
C19	H40	1.088951
C19	H41	1.090123

Solvation input


CPCM Dielectric	-0.02605904Eh
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	-1250.36951289	Eh
Nuclear Repulsion	1677.15159759	Eh
Electronic Energy	-2927.52111047	Eh
One Electron Energy	-5041.75036865	Eh
Two Electron Energy	2114.22925818	Eh
Potential Energy	-2496.39321613	Eh
Kinetic Energy	1246.02370324	Eh
Virial Ratio	2.00348774
Dispersion correction	-0.023058316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.91415	15.44999	0.53584
y	-16.39808	14.57804	-1.82004
z	-10.74613	10.05817	-0.68795
μ [Debye]			5.12976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36951289	Eh
Final Single Point Energy	-1250.3925712
CPCM Dielectric	-0.02605904	Eh
Nuclear Repulsion	1677.15159759	Eh
Dispersion correction	-0.023058316	Eh

Report data

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