propisochlor_CONF89_water

Title:	propisochlor_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366127
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_CONF89_water
Cl	2.208133	1.677827	2.253982
O	-2.346912	0.640272	-0.888182
O	-0.498166	3.044732	0.737218
N	-0.306166	0.831487	0.276492
C	0.503313	-0.247903	-0.190385
C	0.810217	-1.302908	0.672821
C	0.930898	-0.242957	-1.526263
C	-1.733851	0.599685	0.371688
C	0.347522	-1.363341	2.104347
C	1.564895	-2.363285	0.173402
C	-3.167647	-0.483467	-1.216669
C	1.680094	-1.321118	-1.982497
C	0.198686	2.065482	0.523718
C	1.996801	-2.375855	-1.140063
C	0.630963	0.895081	-2.456810
C	-0.659168	-2.486616	2.344245
C	-4.054687	-0.053483	-2.366756
C	-2.343350	-1.708757	-1.573624
C	1.708903	2.189468	0.607742
H	-2.161425	1.363111	1.021747
H	-1.889366	-0.367260	0.853113
H	1.218952	-1.527522	2.742253
H	-0.079497	-0.411951	2.419375
H	1.817761	-3.186449	0.830959
H	-3.802771	-0.723995	-0.354457
H	2.016293	-1.332101	-3.011860
H	2.581515	-3.207713	-1.510902
H	-0.407452	1.214993	-2.402657
H	1.249452	1.770933	-2.241811
H	0.839547	0.606994	-3.486150
H	-0.969355	-2.504953	3.389342
H	-0.232533	-3.462488	2.110262
H	-1.555204	-2.363457	1.734173
H	-4.735539	-0.860797	-2.635457
H	-4.657465	0.816638	-2.103934
H	-3.463016	0.191547	-3.251146
H	-1.716958	-1.521838	-2.448136
H	-3.007372	-2.541936	-1.808060
H	-1.699785	-2.032034	-0.753413
H	1.989767	3.232156	0.484586
H	2.260320	1.581472	-0.103707

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	1.794746
O2	C8	1.401700
O2	C11	1.429790
O3	C13	1.220703
N4	C8	1.449510
N4	C5	1.427695
N4	C13	1.356001
C5	C7	1.402649
C5	C6	1.397265
C6	C9	1.505658
C6	C10	1.394044
C7	C15	1.500336
C7	C12	1.389919
C8	H21	1.091301
C8	H20	1.090053
C9	H22	1.092369
C9	H23	1.089372
C9	C16	1.527325
C10	C14	1.382712
C10	H24	1.083477
C11	C18	1.519282
C11	H25	1.097564
C11	C17	1.514736
C12	C14	1.386531
C12	H26	1.082931
C13	C19	1.517626
C14	H27	1.082312
C15	H30	1.089056
C15	H29	1.093558
C15	H28	1.087926
C16	H32	1.090455
C16	H31	1.090312
C16	H33	1.090980
C17	H36	1.091907
C17	H35	1.090655
C17	H34	1.089732
C18	H39	1.091526
C18	H38	1.090905
C18	H37	1.091823
C19	H41	1.086223
C19	H40	1.086853

Solvation input


CPCM Dielectric	-0.03234762Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.35790084	Eh
Nuclear Repulsion	1720.74133118	Eh
Electronic Energy	-2971.09923202	Eh
One Electron Energy	-5129.07499229	Eh
Two Electron Energy	2157.97576027	Eh
Potential Energy	-2496.40491405	Eh
Kinetic Energy	1246.04701321	Eh
Virial Ratio	2.00345965
Dispersion correction	-0.025127706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.91305	18.11890	0.20585
y	-17.61986	15.18924	-2.43061
z	-13.09424	12.27352	-0.82072
μ [Debye]			6.54177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35790084	Eh
Final Single Point Energy	-1250.38302855
CPCM Dielectric	-0.03234762	Eh
Nuclear Repulsion	1720.74133118	Eh
Dispersion correction	-0.025127706	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License