propisochlor_CONF165_octanol

Title:	propisochlor_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366203
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_CONF165_octanol
Cl	2.597688	2.984196	1.799419
O	-2.303435	-0.421789	-0.166625
O	-0.243052	2.713447	1.321653
N	-0.292306	0.704345	0.313145
C	0.395858	-0.412503	-0.243161
C	0.597204	-1.557239	0.538395
C	0.854276	-0.341514	-1.563990
C	-1.764288	0.791718	0.208802
C	0.139167	-1.664054	1.968936
C	1.258545	-2.639012	-0.034913
C	-2.582014	-0.605583	-1.558555
C	1.508843	-1.446461	-2.100261
C	0.348595	1.739097	0.893545
C	1.708488	-2.588405	-1.343906
C	0.689047	0.883554	-2.416413
C	-1.017996	-2.641557	2.157316
C	-2.464572	-2.087556	-1.850068
C	-3.960293	-0.062046	-1.892571
C	1.860908	1.592233	0.979214
H	-2.026698	1.596148	-0.487968
H	-2.160230	1.054510	1.190829
H	0.983975	-1.999835	2.574896
H	-0.144705	-0.687663	2.360710
H	1.428449	-3.530770	0.557397
H	-1.838770	-0.067692	-2.157068
H	1.868789	-1.403804	-3.121582
H	2.222497	-3.439172	-1.773133
H	1.660355	1.327362	-2.643813
H	0.228552	0.631530	-3.372322
H	0.080001	1.655731	-1.952503
H	-1.906047	-2.318520	1.617818
H	-1.279425	-2.721596	3.212800
H	-0.759818	-3.641097	1.805367
H	-1.465606	-2.463175	-1.622496
H	-3.187815	-2.663290	-1.268735
H	-2.659277	-2.278493	-2.905540
H	-4.737051	-0.586044	-1.332196
H	-4.168484	-0.188649	-2.955871
H	-4.039641	1.003935	-1.670287
H	2.301589	1.521306	-0.014448
H	2.135136	0.692575	1.529277

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	1.775709
O2	C8	1.379936
O2	C11	1.431382
O3	C13	1.217654
N4	C8	1.478260
N4	C13	1.348455
N4	C5	1.424919
C5	C7	1.399920
C5	C6	1.400639
C6	C10	1.391505
C6	C9	1.505873
C7	C15	1.501572
C7	C12	1.391744
C8	H20	1.096109
C8	H21	1.090966
C9	H23	1.089683
C9	H22	1.092537
C9	C16	1.526442
C10	H24	1.083942
C10	C14	1.385089
C11	C17	1.514931
C11	C18	1.518767
C11	H25	1.095425
C12	C14	1.384185
C12	H26	1.083733
C13	C19	1.521841
C14	H27	1.082703
C15	H28	1.091840
C15	H30	1.087385
C15	H29	1.090566
C16	H33	1.090690
C16	H31	1.088139
C16	H32	1.090320
C17	H35	1.092016
C17	H34	1.091243
C17	H36	1.090132
C18	H39	1.091797
C18	H38	1.090861
C18	H37	1.091763
C19	H40	1.089309
C19	H41	1.089566

Solvation input


CPCM Dielectric	-0.02766459Eh
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	-1250.36681424	Eh
Nuclear Repulsion	1705.10416940	Eh
Electronic Energy	-2955.47098363	Eh
One Electron Energy	-5097.40945712	Eh
Two Electron Energy	2141.93847349	Eh
Potential Energy	-2496.41761584	Eh
Kinetic Energy	1246.05080161	Eh
Virial Ratio	2.00346375
Dispersion correction	-0.024856405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.94387	19.94079	-0.00307
y	-21.40380	19.26259	-2.14121
z	-13.98680	12.01435	-1.97245
μ [Debye]			7.39980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36681424	Eh
Final Single Point Energy	-1250.39167064
CPCM Dielectric	-0.02766459	Eh
Nuclear Repulsion	1705.1041694	Eh
Dispersion correction	-0.024856405	Eh

Report data

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