propisochlor_CONF157_octanol

Title:	propisochlor_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366205
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_CONF157_octanol
Cl	2.365592	2.564100	2.313251
O	-2.369901	-0.450691	-0.310063
O	-0.404442	2.659630	1.341567
N	-0.386929	0.681074	0.280049
C	0.313155	-0.394583	-0.337161
C	0.434752	-1.610143	0.346555
C	0.842456	-0.218624	-1.619406
C	-1.868522	0.711476	0.239490
C	-0.091394	-1.809229	1.742492
C	1.109663	-2.652437	-0.278813
C	-2.668508	-0.419348	-1.709841
C	1.516747	-1.286240	-2.208321
C	0.224588	1.728530	0.866889
C	1.650006	-2.493638	-1.545815
C	0.730975	1.078231	-2.366518
C	0.909722	-1.391238	2.816706
C	-2.523875	-1.831733	-2.238500
C	-4.065253	0.135202	-1.929904
C	1.744872	1.709737	0.879243
H	-2.186911	1.605858	-0.308824
H	-2.240257	0.795569	1.262896
H	-1.028301	-1.273564	1.895646
H	-0.325179	-2.867862	1.873783
H	1.212099	-3.600640	0.235894
H	-1.947686	0.224916	-2.226183
H	1.933501	-1.165976	-3.201276
H	2.171663	-3.316056	-2.018807
H	0.636319	0.896811	-3.437034
H	-0.121373	1.681315	-2.057669
H	1.626302	1.689268	-2.228564
H	1.105543	-0.318827	2.803112
H	1.863961	-1.905514	2.693312
H	0.527566	-1.635785	3.808871
H	-2.748656	-1.855654	-3.305085
H	-1.509320	-2.210190	-2.104789
H	-3.214179	-2.514783	-1.739022
H	-4.289929	0.185962	-2.996220
H	-4.168695	1.145148	-1.528310
H	-4.818618	-0.498049	-1.456983
H	2.117522	2.232276	-0.003018
H	2.165948	0.708293	0.882276

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	1.780901
O2	C11	1.431617
O2	C8	1.379863
O3	C13	1.219814
N4	C13	1.347404
N4	C8	1.482460
N4	C5	1.424115
C5	C7	1.398311
C5	C6	1.399943
C6	C10	1.390312
C6	C9	1.505027
C7	C15	1.500812
C7	C12	1.393303
C8	H20	1.096330
C8	H21	1.092071
C9	H23	1.092061
C9	H22	1.090040
C9	C16	1.526724
C10	H24	1.083746
C10	C14	1.386536
C11	C18	1.518832
C11	C17	1.515002
C11	H25	1.096024
C12	C14	1.383648
C12	H26	1.083562
C13	C19	1.520450
C14	H27	1.082691
C15	H28	1.089898
C15	H30	1.092707
C15	H29	1.088850
C16	H32	1.090999
C16	H33	1.090980
C16	H31	1.090228
C17	H35	1.091068
C17	H34	1.090276
C17	H36	1.092042
C18	H38	1.091773
C18	H37	1.090910
C18	H39	1.091888
C19	H40	1.091008
C19	H41	1.086372

Solvation input


CPCM Dielectric	-0.02848847Eh
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	-1250.36704904	Eh
Nuclear Repulsion	1710.35262537	Eh
Electronic Energy	-2960.71967441	Eh
One Electron Energy	-5107.94446881	Eh
Two Electron Energy	2147.22479440	Eh
Potential Energy	-2496.40058107	Eh
Kinetic Energy	1246.03353203	Eh
Virial Ratio	2.00347785
Dispersion correction	-0.024913542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.62554	15.70252	0.07699
y	-15.93255	14.22573	-1.70681
z	-15.49750	13.20835	-2.28915
μ [Debye]			7.26053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36704904	Eh
Final Single Point Energy	-1250.39196258
CPCM Dielectric	-0.02848847	Eh
Nuclear Repulsion	1710.35262537	Eh
Dispersion correction	-0.024913542	Eh

Report data

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