propisochlor_CONF34_octanol

Title:	propisochlor_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366185
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_CONF34_octanol
Cl	1.525648	2.782994	0.584670
O	-2.221282	-0.316768	-1.067047
O	-1.387347	1.566141	1.756531
N	-0.413381	-0.040092	0.488605
C	0.769669	-0.670423	-0.006359
C	1.372079	-1.679315	0.760063
C	1.271729	-0.310205	-1.261338
C	-1.683554	-0.679430	0.163980
C	0.858434	-2.101943	2.111737
C	2.493609	-2.321396	0.246022
C	-2.931875	0.921500	-1.139299
C	2.396538	-0.981074	-1.737657
C	-0.382662	1.023531	1.331009
C	3.002342	-1.979358	-0.996031
C	0.644795	0.740444	-2.129131
C	0.091917	-3.421737	2.068268
C	-3.186854	1.181075	-2.611129
C	-4.234305	0.875238	-0.354639
C	0.980558	1.541048	1.754548
H	-2.372616	-0.511707	0.993699
H	-1.493110	-1.749670	0.099702
H	1.711296	-2.213461	2.785243
H	0.223785	-1.334150	2.554637
H	2.975718	-3.094775	0.832700
H	-2.307724	1.733288	-0.747720
H	2.799021	-0.710788	-2.706781
H	3.877205	-2.486815	-1.382374
H	1.415023	1.329158	-2.626462
H	0.043010	0.277797	-2.913385
H	0.004103	1.425787	-1.582930
H	0.713153	-4.229460	1.679153
H	-0.795692	-3.353681	1.439036
H	-0.234138	-3.706888	3.069200
H	-3.797700	0.390931	-3.053100
H	-3.718232	2.124286	-2.739129
H	-2.255460	1.249203	-3.175346
H	-4.767554	1.818506	-0.472852
H	-4.081562	0.731714	0.715042
H	-4.882223	0.075309	-0.717573
H	1.753774	0.780748	1.812603
H	0.881809	2.024781	2.723119

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	1.791136
O2	C8	1.391439
O2	C11	1.429500
O3	C13	1.218559
N4	C8	1.458586
N4	C13	1.357160
N4	C5	1.428956
C5	C7	1.398854
C5	C6	1.402913
C6	C10	1.390804
C6	C9	1.506475
C7	C12	1.393607
C7	C15	1.499991
C8	H21	1.088951
C8	H20	1.091499
C9	H22	1.092438
C9	H23	1.090159
C9	C16	1.526858
C10	H24	1.083852
C10	C14	1.385097
C11	C18	1.521235
C11	H25	1.096311
C11	C17	1.516139
C12	H26	1.083627
C12	C14	1.383322
C13	C19	1.518413
C14	H27	1.082663
C15	H29	1.091440
C15	H28	1.089575
C15	H30	1.085595
C16	H31	1.090762
C16	H32	1.090144
C16	H33	1.090636
C17	H36	1.091090
C17	H35	1.090135
C17	H34	1.092153
C18	H37	1.089992
C18	H39	1.091515
C18	H38	1.090022
C19	H41	1.087142
C19	H40	1.085951

Solvation input


CPCM Dielectric	-0.02378553Eh
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	-1250.36878469	Eh
Nuclear Repulsion	1706.49819568	Eh
Electronic Energy	-2956.86698037	Eh
One Electron Energy	-5100.73374121	Eh
Two Electron Energy	2143.86676083	Eh
Potential Energy	-2496.40971852	Eh
Kinetic Energy	1246.04093383	Eh
Virial Ratio	2.00347328
Dispersion correction	-0.024205911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.09821	15.90377	0.80556
y	-13.52834	12.14996	-1.37838
z	-4.89692	5.07683	0.17991
μ [Debye]			4.08370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36878469	Eh
Final Single Point Energy	-1250.3929906
CPCM Dielectric	-0.02378553	Eh
Nuclear Repulsion	1706.49819568	Eh
Dispersion correction	-0.024205911	Eh

Report data

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