propisochlor_CONF5_water

Title:	propisochlor_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366136
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_CONF5_water
Cl	2.300159	2.450165	0.815133
O	-2.309088	-0.468177	-0.969321
O	-1.093518	2.449906	0.501958
N	-0.233058	0.519607	-0.318263
C	0.823897	-0.441687	-0.331783
C	0.825945	-1.511584	0.567137
C	1.834042	-0.286897	-1.292279
C	-1.266460	0.386229	-1.336170
C	-0.262682	-1.748114	1.580159
C	1.887172	-2.413930	0.510750
C	-3.314715	0.055506	-0.093943
C	2.866916	-1.216015	-1.321121
C	-0.241435	1.575000	0.531546
C	2.898940	-2.269865	-0.420922
C	1.810915	0.822746	-2.301182
C	-1.052743	-3.017941	1.276136
C	-4.143274	1.140789	-0.761793
C	-4.182768	-1.116709	0.318257
C	0.874295	1.660511	1.557183
H	-0.809715	-0.064884	-2.215519
H	-1.612636	1.381504	-1.616898
H	0.190618	-1.837207	2.570339
H	-0.943949	-0.899416	1.634076
H	1.915101	-3.240166	1.211155
H	-2.843890	0.464234	0.807284
H	3.657821	-1.105005	-2.052720
H	3.716212	-2.978907	-0.446865
H	1.219074	0.542081	-3.175639
H	1.389265	1.747142	-1.911221
H	2.818185	1.039174	-2.654582
H	-1.838794	-3.169130	2.016424
H	-0.411355	-3.899545	1.291408
H	-1.521868	-2.964077	0.294083
H	-3.556340	2.015326	-1.042912
H	-4.640236	0.759432	-1.655846
H	-4.914009	1.486397	-0.072132
H	-4.969073	-0.774797	0.991178
H	-3.607499	-1.878725	0.844113
H	-4.661873	-1.580710	-0.546208
H	1.193981	0.700894	1.951641
H	0.541970	2.289399	2.378555

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	1.790888
O2	C8	1.397019
O2	C11	1.432416
O3	C13	1.221631
N4	C13	1.355028
N4	C5	1.428784
N4	C8	1.456655
C5	C6	1.397405
C5	C7	1.402464
C6	C9	1.505745
C6	C10	1.394134
C7	C12	1.389576
C7	C15	1.499909
C8	H20	1.088749
C8	H21	1.090513
C9	H22	1.092646
C9	H23	1.089642
C9	C16	1.526135
C10	H24	1.083519
C10	C14	1.382911
C11	C17	1.519991
C11	H25	1.095876
C11	C18	1.515755
C12	C14	1.386356
C12	H26	1.083093
C13	C19	1.517925
C14	H27	1.082288
C15	H30	1.089186
C15	H29	1.088286
C15	H28	1.092577
C16	H31	1.090303
C16	H32	1.090338
C16	H33	1.089682
C17	H36	1.090463
C17	H34	1.090108
C17	H35	1.091666
C18	H37	1.089955
C18	H38	1.090013
C18	H39	1.091851
C19	H40	1.085662
C19	H41	1.086550

Solvation input


CPCM Dielectric	-0.02899655Eh
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	-1250.35985756	Eh
Nuclear Repulsion	1713.13320520	Eh
Electronic Energy	-2963.49306276	Eh
One Electron Energy	-5114.06987982	Eh
Two Electron Energy	2150.57681706	Eh
Potential Energy	-2496.40650288	Eh
Kinetic Energy	1246.04664532	Eh
Virial Ratio	2.00346152
Dispersion correction	-0.024526318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.35778	21.67287	0.31509
y	-15.37674	13.96940	-1.40735
z	-2.23383	2.52541	0.29158
μ [Debye]			3.73992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35985756	Eh
Final Single Point Energy	-1250.38438387
CPCM Dielectric	-0.02899655	Eh
Nuclear Repulsion	1713.1332052	Eh
Dispersion correction	-0.024526318	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License