propisochlor_CONF228_octanol

Title:	propisochlor_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366190
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_CONF228_octanol
Cl	0.523254	3.953619	0.601714
O	-2.199291	0.042708	0.368640
O	1.735150	1.339286	0.628359
N	0.055136	0.076628	-0.188301
C	0.833882	-1.112415	-0.024243
C	1.478230	-1.658134	-1.137319
C	0.923564	-1.705129	1.240889
C	-1.289896	-0.044213	-0.694631
C	1.451763	-1.006453	-2.494596
C	2.212928	-2.829889	-0.966823
C	-3.562324	0.189544	-0.019514
C	1.670105	-2.871867	1.368447
C	0.605891	1.262060	0.191079
C	2.310012	-3.433301	0.274288
C	0.259562	-1.108181	2.445642
C	2.638835	-0.070561	-2.710526
C	-4.130176	-1.099687	-0.590663
C	-4.324096	0.644886	1.209059
C	-0.283295	2.483137	0.022037
H	-1.356083	-1.006451	-1.210035
H	-1.493017	0.735570	-1.439649
H	1.474540	-1.787786	-3.257496
H	0.524575	-0.454623	-2.653983
H	2.713977	-3.269416	-1.821501
H	-3.628942	0.975017	-0.786779
H	1.747861	-3.346514	2.339078
H	2.882379	-4.344816	0.391306
H	0.305947	-1.797644	3.287866
H	0.753073	-0.185161	2.756057
H	-0.787853	-0.871559	2.267861
H	2.599305	0.377259	-3.704851
H	3.584995	-0.607220	-2.626257
H	2.653293	0.740305	-1.982011
H	-4.075476	-1.910114	0.139459
H	-5.178586	-0.960035	-0.857821
H	-3.610294	-1.419666	-1.495166
H	-5.372158	0.812361	0.959484
H	-3.925509	1.580912	1.603734
H	-4.286073	-0.105114	2.001831
H	-1.211758	2.366457	0.578485
H	-0.535420	2.633091	-1.028366

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	1.774504
O2	C8	1.401820
O2	C11	1.424810
O3	C13	1.213426
N4	C8	1.442250
N4	C13	1.361069
N4	C5	1.430798
C5	C6	1.397116
C5	C7	1.399968
C6	C9	1.505852
C6	C10	1.393506
C7	C12	1.390997
C7	C15	1.499558
C8	H20	1.093583
C8	H21	1.097439
C9	C16	1.526977
C9	H23	1.090687
C9	H22	1.092253
C10	C14	1.383433
C10	H24	1.083840
C11	H25	1.100046
C11	C18	1.515594
C11	C17	1.520126
C12	C14	1.386316
C12	H26	1.083264
C13	C19	1.519953
C14	H27	1.082662
C15	H28	1.089427
C15	H30	1.088427
C15	H29	1.091731
C16	H33	1.090159
C16	H32	1.091019
C16	H31	1.091232
C17	H34	1.092182
C17	H36	1.091233
C17	H35	1.090889
C18	H38	1.091231
C18	H37	1.090307
C18	H39	1.091986
C19	H40	1.088711
C19	H41	1.090596

Solvation input


CPCM Dielectric	-0.03153223Eh
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	-1250.37125790	Eh
Nuclear Repulsion	1662.45481371	Eh
Electronic Energy	-2912.82607161	Eh
One Electron Energy	-5012.80073415	Eh
Two Electron Energy	2099.97466254	Eh
Potential Energy	-2496.39960598	Eh
Kinetic Energy	1246.02834808	Eh
Virial Ratio	2.00348540
Dispersion correction	-0.021586320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.27432	13.70707	-2.56726
y	-16.59973	15.39092	-1.20881
z	-7.29571	5.60680	-1.68891
μ [Debye]			8.39349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3712579	Eh
Final Single Point Energy	-1250.39284422
CPCM Dielectric	-0.03153223	Eh
Nuclear Repulsion	1662.45481371	Eh
Dispersion correction	-0.021586320	Eh

Report data

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