propisochlor_CONF83_water

Title:	propisochlor_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366128
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_CONF83_water
Cl	1.559424	2.974024	2.167750
O	-2.149374	-0.432744	-1.108274
O	-0.656892	2.492110	0.391437
N	-0.037181	0.501637	-0.498156
C	0.923468	-0.555275	-0.570451
C	0.837651	-1.654164	0.287735
C	1.931650	-0.458072	-1.541929
C	-1.131824	0.458750	-1.454662
C	-0.203604	-1.786182	1.366864
C	1.779210	-2.673444	0.143131
C	-3.369322	0.106371	-0.591786
C	2.843634	-1.498566	-1.656988
C	0.124435	1.560429	0.333919
C	2.765456	-2.604174	-0.822763
C	2.045141	0.742632	-2.433416
C	-1.169297	-2.942015	1.124342
C	-4.480920	-0.824439	-1.034718
C	-3.346164	0.254114	0.918862
C	1.362834	1.489227	1.213905
H	-0.717208	0.111817	-2.401898
H	-1.510547	1.471015	-1.604052
H	0.308216	-1.947032	2.318611
H	-0.767113	-0.861658	1.479614
H	1.734894	-3.530246	0.804747
H	-3.535637	1.092894	-1.041710
H	3.627746	-1.437324	-2.401208
H	3.486229	-3.405712	-0.919072
H	1.958069	1.677852	-1.879493
H	3.006686	0.750151	-2.944659
H	1.269723	0.753668	-3.202802
H	-0.649509	-3.899666	1.092331
H	-1.705571	-2.823011	0.183939
H	-1.907528	-2.995195	1.925182
H	-4.346482	-1.825199	-0.618892
H	-5.443966	-0.449556	-0.688408
H	-4.526306	-0.906042	-2.121114
H	-4.299235	0.661504	1.259375
H	-2.566268	0.933054	1.259711
H	-3.204917	-0.710566	1.409629
H	2.263692	1.351848	0.617804
H	1.291138	0.653302	1.909506

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	1.775694
O2	C11	1.430272
O2	C8	1.396479
O3	C13	1.217296
N4	C13	1.356285
N4	C5	1.430083
N4	C8	1.454299
C5	C6	1.396927
C5	C7	1.403442
C6	C9	1.505377
C6	C10	1.395126
C7	C12	1.388374
C7	C15	1.499773
C8	H20	1.090653
C8	H21	1.091068
C9	H22	1.092545
C9	C16	1.525559
C9	H23	1.088577
C10	H24	1.083425
C10	C14	1.382183
C11	C18	1.518032
C11	H25	1.096959
C11	C17	1.515997
C12	H26	1.082795
C12	C14	1.387232
C13	C19	1.520880
C14	H27	1.082244
C15	H29	1.089034
C15	H28	1.090435
C15	H30	1.092405
C16	H31	1.090092
C16	H33	1.090485
C16	H32	1.089087
C17	H34	1.092019
C17	H35	1.089920
C17	H36	1.090401
C18	H38	1.088749
C18	H37	1.090990
C18	H39	1.091518
C19	H41	1.089849
C19	H40	1.088924

Solvation input


CPCM Dielectric	-0.03226983Eh
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	-1250.36032861	Eh
Nuclear Repulsion	1689.09907443	Eh
Electronic Energy	-2939.45940304	Eh
One Electron Energy	-5065.79367424	Eh
Two Electron Energy	2126.33427120	Eh
Potential Energy	-2496.40639004	Eh
Kinetic Energy	1246.04606143	Eh
Virial Ratio	2.00346237
Dispersion correction	-0.023827501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.66903	18.28995	0.62092
y	-18.70047	16.92715	-1.77332
z	-7.87837	7.00560	-0.87278
μ [Debye]			5.26585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36032861	Eh
Final Single Point Energy	-1250.38415611
CPCM Dielectric	-0.03226983	Eh
Nuclear Repulsion	1689.09907443	Eh
Dispersion correction	-0.023827501	Eh

Report data

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