propisochlor_CONF102_water

Title:	propisochlor_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366166
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_CONF102_water
Cl	2.593283	2.924449	1.250190
O	-2.022259	0.324618	-1.231241
O	-0.392066	2.579972	1.666876
N	-0.330148	0.756814	0.347843
C	0.334595	-0.400038	-0.159266
C	0.209868	-1.617028	0.511278
C	1.061784	-0.285216	-1.350453
C	-1.734227	0.996289	-0.055193
C	-0.540717	-1.765174	1.807094
C	0.834154	-2.736891	-0.036964
C	-2.758259	-0.899670	-1.113296
C	1.675176	-1.422590	-1.861044
C	0.229944	1.633883	1.198731
C	1.559487	-2.643456	-1.210988
C	1.191822	1.030780	-2.055052
C	0.387260	-1.768931	3.018828
C	-4.247632	-0.609006	-1.076778
C	-2.374638	-1.772939	-2.289629
C	1.683054	1.422066	1.582275
H	-1.852927	2.066509	-0.227334
H	-2.402261	0.705128	0.763528
H	-1.286436	-0.978481	1.925842
H	-1.092502	-2.707344	1.781358
H	0.740532	-3.691776	0.466703
H	-2.475088	-1.409761	-0.185739
H	2.242461	-1.351883	-2.780846
H	2.034094	-3.523424	-1.625725
H	1.698033	1.775401	-1.437513
H	1.769527	0.920517	-2.971477
H	0.220163	1.446564	-2.323619
H	0.924969	-0.825872	3.116875
H	1.126928	-2.567928	2.950861
H	-0.182205	-1.920426	3.936370
H	-4.512478	0.032225	-0.233910
H	-4.574721	-0.119172	-1.996077
H	-4.810116	-1.537281	-0.971168
H	-2.922361	-2.714343	-2.249189
H	-1.309073	-2.007700	-2.286238
H	-2.617461	-1.287808	-3.237417
H	2.178872	0.611859	1.057729
H	1.743072	1.233887	2.653615

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	1.787723
O2	C11	1.433349
O2	C8	1.384627
O3	C13	1.225210
N4	C8	1.480278
N4	C13	1.344233
N4	C5	1.427357
C5	C6	1.395081
C5	C7	1.400327
C6	C10	1.394416
C6	C9	1.504814
C7	C15	1.498404
C7	C12	1.389450
C8	H20	1.090455
C8	H21	1.096060
C9	H22	1.090451
C9	H23	1.092160
C9	C16	1.526255
C10	H24	1.083629
C10	C14	1.383174
C11	C17	1.517910
C11	H25	1.095783
C11	C18	1.514438
C12	H26	1.082981
C12	C14	1.387974
C13	C19	1.517729
C14	H27	1.082406
C15	H28	1.091817
C15	H30	1.090470
C15	H29	1.088915
C16	H31	1.090002
C16	H32	1.090928
C16	H33	1.090470
C17	H34	1.091672
C17	H35	1.091804
C17	H36	1.090521
C18	H39	1.092070
C18	H38	1.091125
C18	H37	1.089898
C19	H40	1.085090
C19	H41	1.089396

Solvation input


CPCM Dielectric	-0.03427922Eh
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	-1250.35705594	Eh
Nuclear Repulsion	1712.00592966	Eh
Electronic Energy	-2962.36298560	Eh
One Electron Energy	-5111.20557405	Eh
Two Electron Energy	2148.84258845	Eh
Potential Energy	-2496.39253956	Eh
Kinetic Energy	1246.03548362	Eh
Virial Ratio	2.00346826
Dispersion correction	-0.025008238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.15380	17.74841	-0.40539
y	-21.48279	18.39167	-3.09112
z	-6.33499	6.00579	-0.32920
μ [Debye]			7.96833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35705594	Eh
Final Single Point Energy	-1250.38206418
CPCM Dielectric	-0.03427922	Eh
Nuclear Repulsion	1712.00592966	Eh
Dispersion correction	-0.025008238	Eh

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