propisochlor_CONF158_water

Title:	propisochlor_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366155
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_CONF158_water
Cl	2.403045	2.403367	2.374103
O	-2.376605	-0.409067	-0.289408
O	-0.337634	2.684039	1.304299
N	-0.361482	0.692482	0.266671
C	0.312367	-0.404797	-0.344080
C	0.412449	-1.614336	0.351226
C	0.832853	-0.252228	-1.632653
C	-1.841193	0.767022	0.204215
C	-0.104880	-1.785345	1.753473
C	1.058580	-2.678130	-0.269277
C	-2.647889	-0.442370	-1.697477
C	1.471620	-1.341800	-2.219413
C	0.272534	1.729131	0.840981
C	1.585282	-2.545417	-1.544758
C	0.752041	1.045624	-2.381171
C	0.934237	-1.413655	2.807997
C	-2.553447	-1.886035	-2.144752
C	-4.014307	0.156367	-1.978414
C	1.789968	1.684223	0.862507
H	-2.124939	1.637774	-0.397663
H	-2.220584	0.915841	1.216484
H	-1.009698	-1.200785	1.918151
H	-0.388947	-2.830351	1.891405
H	1.144198	-3.622387	0.255114
H	-1.890544	0.141964	-2.230836
H	1.878592	-1.240698	-3.218153
H	2.080529	-3.384734	-2.015725
H	-0.123313	1.638257	-2.119306
H	1.631055	1.664407	-2.186482
H	0.722465	0.866029	-3.455113
H	1.851639	-1.989162	2.679552
H	0.551335	-1.616758	3.808643
H	1.196385	-0.356199	2.769201
H	-2.759772	-1.957749	-3.212444
H	-1.558223	-2.297542	-1.970282
H	-3.281771	-2.510381	-1.623583
H	-4.803531	-0.417791	-1.489669
H	-4.211688	0.154739	-3.050847
H	-4.080947	1.190653	-1.636309
H	2.174278	2.278748	0.032529
H	2.199625	0.681735	0.784408

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	1.782682
O2	C11	1.434351
O2	C8	1.383299
O3	C13	1.224262
N4	C13	1.344042
N4	C8	1.482903
N4	C5	1.425170
C5	C7	1.398071
C5	C6	1.398732
C6	C10	1.390743
C6	C9	1.504384
C7	C15	1.500410
C7	C12	1.392651
C8	H20	1.095891
C8	H21	1.091226
C9	H23	1.091676
C9	H22	1.089736
C9	C16	1.526414
C10	H24	1.083484
C10	C14	1.386319
C11	H25	1.095212
C11	C17	1.514313
C11	C18	1.518061
C12	C14	1.384475
C12	H26	1.083203
C13	C19	1.518251
C14	H27	1.082374
C15	H30	1.089257
C15	H29	1.092457
C15	H28	1.089051
C16	H31	1.090565
C16	H32	1.090485
C16	H33	1.090156
C17	H35	1.090985
C17	H34	1.089807
C17	H36	1.091733
C18	H39	1.091432
C18	H38	1.090447
C18	H37	1.091514
C19	H40	1.090879
C19	H41	1.085772

Solvation input


CPCM Dielectric	-0.03525558Eh
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	-1250.35766970	Eh
Nuclear Repulsion	1712.66273009	Eh
Electronic Energy	-2963.02039979	Eh
One Electron Energy	-5112.60541028	Eh
Two Electron Energy	2149.58501048	Eh
Potential Energy	-2496.39732559	Eh
Kinetic Energy	1246.03965589	Eh
Virial Ratio	2.00346539
Dispersion correction	-0.025010168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.66890	15.80541	0.13650
y	-15.43933	13.67628	-1.76305
z	-15.73829	13.25563	-2.48267
μ [Debye]			7.74752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.3576697	Eh
Final Single Point Energy	-1250.38267987
CPCM Dielectric	-0.03525558	Eh
Nuclear Repulsion	1712.66273009	Eh
Dispersion correction	-0.025010168	Eh

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