propisochlor_CONF139_octanol

Title:	propisochlor_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366206
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_CONF139_octanol
Cl	2.612032	3.076020	1.649458
O	-2.176185	0.351518	-1.093501
O	-0.225510	2.775101	1.235503
N	-0.278772	0.728599	0.260900
C	0.423764	-0.431762	-0.182772
C	0.570132	-1.526910	0.674107
C	0.919703	-0.455382	-1.494298
C	-1.738646	0.699405	0.178943
C	0.052152	-1.536926	2.087673
C	1.217152	-2.662502	0.190109
C	-2.628173	-0.993926	-1.271425
C	1.550668	-1.611098	-1.939956
C	0.351525	1.781405	0.840063
C	1.696530	-2.709768	-1.106226
C	0.815377	0.736249	-2.398564
C	-1.153642	-2.457342	2.266386
C	-4.062259	-1.145709	-0.792649
C	-2.484225	-1.324723	-2.742861
C	1.856756	1.607066	0.996412
H	-2.100493	1.697595	0.416477
H	-2.124421	0.011329	0.938163
H	0.854363	-1.875366	2.748086
H	-0.205209	-0.530387	2.418468
H	1.346147	-3.517578	0.843608
H	-1.989485	-1.674736	-0.696148
H	1.934812	-1.648425	-2.952131
H	2.192976	-3.601125	-1.468715
H	1.451654	1.556566	-2.057316
H	1.136387	0.480612	-3.407617
H	-0.199097	1.125315	-2.456892
H	-1.993484	-2.149108	1.642315
H	-1.491381	-2.449121	3.303479
H	-0.910948	-3.488508	2.006399
H	-4.171952	-0.880161	0.260792
H	-4.740279	-0.516177	-1.372663
H	-4.388522	-2.181083	-0.900817
H	-1.444405	-1.262234	-3.067194
H	-3.079442	-0.650663	-3.362386
H	-2.828806	-2.341568	-2.932814
H	2.342742	1.378722	0.050108
H	2.069014	0.787864	1.684122

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	1.776158
O2	C11	1.430444
O2	C8	1.389813
O3	C13	1.215226
N4	C8	1.462464
N4	C5	1.427179
N4	C13	1.356873
C5	C7	1.402360
C5	C6	1.398218
C6	C10	1.393721
C6	C9	1.505514
C7	C12	1.390111
C7	C15	1.499522
C8	H20	1.087998
C8	H21	1.094845
C9	H23	1.090312
C9	H22	1.092808
C9	C16	1.527430
C10	H24	1.083908
C10	C14	1.382940
C11	H25	1.096526
C11	C18	1.515015
C11	C17	1.519496
C12	C14	1.386888
C12	H26	1.083263
C13	C19	1.523338
C14	H27	1.082762
C15	H29	1.089305
C15	H30	1.088086
C15	H28	1.092803
C16	H33	1.090778
C16	H31	1.090783
C16	H32	1.090732
C17	H36	1.090939
C17	H34	1.091919
C17	H35	1.091988
C18	H39	1.090317
C18	H37	1.091019
C18	H38	1.091994
C19	H40	1.088032
C19	H41	1.090454

Solvation input


CPCM Dielectric	-0.02839841Eh
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	-1250.36824275	Eh
Nuclear Repulsion	1700.39191002	Eh
Electronic Energy	-2950.76015277	Eh
One Electron Energy	-5087.69736685	Eh
Two Electron Energy	2136.93721408	Eh
Potential Energy	-2496.40706726	Eh
Kinetic Energy	1246.03882450	Eh
Virial Ratio	2.00347455
Dispersion correction	-0.024628209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.77628	20.63897	-0.13732
y	-24.65849	21.43985	-3.21864
z	-10.02761	9.44996	-0.57765
μ [Debye]			8.31917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.36824275	Eh
Final Single Point Energy	-1250.39287096
CPCM Dielectric	-0.02839841	Eh
Nuclear Repulsion	1700.39191002	Eh
Dispersion correction	-0.024628209	Eh

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