propisochlor_CONF165_water

Title:	propisochlor_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366154
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_water
Cl	2.606581	2.976357	1.791484
O	-2.310344	-0.414239	-0.160732
O	-0.235585	2.725359	1.306806
N	-0.293618	0.707656	0.315177
C	0.392095	-0.411080	-0.241425
C	0.597048	-1.551983	0.543208
C	0.842529	-0.342733	-1.565000
C	-1.764286	0.802894	0.205799
C	0.135306	-1.655238	1.972260
C	1.257986	-2.635052	-0.028684
C	-2.580220	-0.601226	-1.556667
C	1.492030	-1.450265	-2.101539
C	0.352212	1.738543	0.889633
C	1.698239	-2.589112	-1.341161
C	0.675710	0.882408	-2.416152
C	-0.992602	-2.666619	2.158560
C	-2.465161	-2.082626	-1.847327
C	-3.952877	-0.052436	-1.900140
C	1.861259	1.580919	0.984842
H	-2.021435	1.599779	-0.501462
H	-2.161880	1.074791	1.184706
H	0.985913	-1.957204	2.587987
H	-0.182373	-0.683334	2.349025
H	1.431153	-3.524008	0.566438
H	-1.831102	-0.065809	-2.149021
H	1.842736	-1.412308	-3.125896
H	2.208704	-3.441462	-1.770853
H	1.645097	1.343775	-2.614907
H	0.244025	0.625064	-3.383791
H	0.041296	1.641130	-1.963614
H	-1.881076	-2.380345	1.597262
H	-1.271275	-2.739321	3.210176
H	-0.696282	-3.662260	1.826784
H	-1.466476	-2.460154	-1.621997
H	-3.189859	-2.657462	-1.267301
H	-2.661750	-2.270051	-2.902856
H	-4.736637	-0.577741	-1.351386
H	-4.149307	-0.172689	-2.966017
H	-4.029333	1.012306	-1.672249
H	2.305654	1.494462	-0.006123
H	2.124327	0.685479	1.547233

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	1.775788
O2	C8	1.383451
O2	C11	1.434026
O3	C13	1.222025
N4	C8	1.477802
N4	C13	1.345297
N4	C5	1.425334
C5	C7	1.399790
C5	C6	1.399755
C6	C10	1.391739
C6	C9	1.505343
C7	C15	1.501086
C7	C12	1.391529
C8	H20	1.096070
C8	H21	1.090994
C9	H23	1.089711
C9	H22	1.092628
C9	C16	1.526360
C10	H24	1.083697
C10	C14	1.385110
C11	C17	1.514024
C11	C18	1.517673
C11	H25	1.094866
C12	C14	1.384799
C12	H26	1.083394
C13	C19	1.520241
C14	H27	1.082456
C15	H28	1.091822
C15	H30	1.087626
C15	H29	1.090368
C16	H33	1.090496
C16	H31	1.089217
C16	H32	1.090340
C17	H35	1.091812
C17	H34	1.091180
C17	H36	1.089916
C18	H39	1.091538
C18	H38	1.090477
C18	H37	1.091493
C19	H40	1.089483
C19	H41	1.089634

Solvation input


CPCM Dielectric	-0.03447230Eh
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	-1250.35723966	Eh
Nuclear Repulsion	1705.62373431	Eh
Electronic Energy	-2955.98097397	Eh
One Electron Energy	-5098.48654357	Eh
Two Electron Energy	2142.50556960	Eh
Potential Energy	-2496.40598864	Eh
Kinetic Energy	1246.04874898	Eh
Virial Ratio	2.00345772
Dispersion correction	-0.024857249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.94575	20.00295	0.05719
y	-21.42106	19.16745	-2.25361
z	-13.95974	11.88545	-2.07429
μ [Debye]			7.78667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35723966	Eh
Final Single Point Energy	-1250.38209691
CPCM Dielectric	-0.0344723	Eh
Nuclear Repulsion	1705.62373431	Eh
Dispersion correction	-0.024857249	Eh

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