propisochlor_CONF25_octanol

Title:	propisochlor_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366189
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_CONF25_octanol
Cl	1.282420	2.986340	0.992394
O	-2.224172	-0.272661	-1.171095
O	-1.251601	1.379230	1.766983
N	-0.409838	-0.209953	0.388309
C	0.715588	-0.900442	-0.159936
C	1.178575	-2.048590	0.494237
C	1.301388	-0.447926	-1.347628
C	-1.729668	-0.731484	0.045806
C	0.593516	-2.544076	1.790542
C	2.251603	-2.739565	-0.061050
C	-2.780784	1.042702	-1.213345
C	2.378992	-1.163684	-1.862730
C	-0.293997	0.825546	1.257293
C	2.850202	-2.301635	-1.229750
C	0.808529	0.759310	-2.088824
C	1.399112	-2.094353	3.006254
C	-3.040237	1.344557	-2.676364
C	-4.058222	1.151098	-0.396043
C	1.105567	1.309587	1.597232
H	-2.404995	-0.535658	0.880005
H	-1.635221	-1.811753	-0.061752
H	-0.441956	-2.224592	1.910431
H	0.573207	-3.635802	1.765844
H	2.619410	-3.630955	0.433743
H	-2.050851	1.768760	-0.835793
H	2.850829	-0.821789	-2.775989
H	3.686472	-2.847074	-1.648399
H	1.613889	1.199978	-2.675842
H	0.015446	0.488265	-2.787061
H	0.413838	1.536042	-1.436952
H	0.979363	-2.515986	3.920560
H	1.397216	-1.009485	3.116016
H	2.438599	-2.418381	2.937679
H	-3.447452	2.350092	-2.784961
H	-2.124498	1.294970	-3.267098
H	-3.761386	0.644840	-3.104380
H	-3.896985	0.992831	0.670485
H	-4.806217	0.433811	-0.740111
H	-4.479238	2.151585	-0.504837
H	1.916934	0.722459	1.180518
H	1.210796	1.340870	2.680411

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	1.791258
O2	C8	1.391367
O2	C11	1.428909
O3	C13	1.217931
N4	C8	1.459882
N4	C13	1.356765
N4	C5	1.429661
C5	C7	1.399480
C5	C6	1.400194
C6	C9	1.506057
C6	C10	1.391826
C7	C15	1.499900
C7	C12	1.392433
C8	H20	1.091010
C8	H21	1.089711
C9	H23	1.092194
C9	C16	1.526169
C9	H22	1.090250
C10	H24	1.083826
C10	C14	1.384183
C11	H25	1.096589
C11	C18	1.520388
C11	C17	1.516198
C12	C14	1.384787
C12	H26	1.083312
C13	C19	1.519419
C14	H27	1.082644
C15	H28	1.089671
C15	H29	1.090862
C15	H30	1.088132
C16	H32	1.090408
C16	H33	1.090977
C16	H31	1.090834
C17	H35	1.090873
C17	H34	1.090283
C17	H36	1.092180
C18	H37	1.090196
C18	H39	1.090901
C18	H38	1.091962
C19	H41	1.088728
C19	H40	1.084752

Solvation input


CPCM Dielectric	-0.02490954Eh
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	-1250.36952463	Eh
Nuclear Repulsion	1700.78053984	Eh
Electronic Energy	-2951.15006447	Eh
One Electron Energy	-5089.10002915	Eh
Two Electron Energy	2137.94996468	Eh
Potential Energy	-2496.40186979	Eh
Kinetic Energy	1246.03234516	Eh
Virial Ratio	2.00348079
Dispersion correction	-0.024130170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.00079	11.93908	0.93829
y	-10.89974	9.31815	-1.58159
z	-5.12989	4.94000	-0.18990
μ [Debye]			4.69915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36952463	Eh
Final Single Point Energy	-1250.3936548
CPCM Dielectric	-0.02490954	Eh
Nuclear Repulsion	1700.78053984	Eh
Dispersion correction	-0.024130170	Eh

Report data

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