diclocymet_CONF46_octanol

Title:	diclocymet_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400080
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diclocymet_CONF46_octanol
Cl	1.089250	1.509157	1.913399
Cl	4.725803	0.568366	-1.872211
O	-1.756050	-1.845314	-0.548369
N	-1.068609	-0.728015	1.293030
N	-5.293156	-1.176861	0.020448
C	-2.826894	1.049066	-1.094077
C	-3.016965	0.086678	0.125641
C	-3.831000	2.190600	-0.939218
C	-1.408894	1.616986	-1.053844
C	-3.062717	0.343838	-2.427723
C	-1.886445	-0.935048	0.253103
C	0.147528	-1.492358	1.492899
C	1.298261	-0.924124	0.682365
C	-4.283079	-0.628107	0.058004
C	0.457029	-1.651653	2.975080
C	1.781730	0.378340	0.792182
C	1.920241	-1.744680	-0.254230
C	2.830453	0.846783	0.016010
C	2.973152	-1.311351	-1.043068
C	3.418658	-0.009520	-0.899015
H	-3.060449	0.706878	1.026591
H	-3.729709	2.895711	-1.766034
H	-4.863665	1.834440	-0.941425
H	-3.669522	2.743057	-0.011048
H	-1.180443	2.082088	-0.093364
H	-0.650573	0.857257	-1.253887
H	-1.299529	2.383639	-1.822891
H	-4.061014	-0.093933	-2.491350
H	-2.337224	-0.445760	-2.617014
H	-2.978288	1.067572	-3.239960
H	-0.043473	-2.491283	1.099479
H	-1.259945	0.038651	1.919578
H	1.355999	-2.253691	3.102020
H	-0.364479	-2.169393	3.470970
H	0.615383	-0.702114	3.483976
H	1.566532	-2.761468	-0.372042
H	3.181186	1.863998	0.126736
H	3.429647	-1.979926	-1.759954

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	C16	1.736492
Cl2	C20	1.729072
O3	C11	1.219813
N4	C12	1.450227
N4	C11	1.339092
N4	H32	1.008439
N5	C14	1.150129
C6	C9	1.528030
C6	C8	1.528172
C6	C10	1.526948
C6	C7	1.565257
C7	H21	1.094646
C7	C11	1.529132
C7	C14	1.455520
C8	H24	1.092146
C8	H23	1.092361
C8	H22	1.091360
C9	H25	1.091344
C9	H27	1.091399
C9	H26	1.091905
C10	H29	1.088869
C10	H28	1.091920
C10	H30	1.091168
C12	C13	1.517907
C12	H31	1.090464
C12	C15	1.522507
C13	C16	1.393634
C13	C17	1.391899
C15	H33	1.089362
C15	H34	1.090338
C15	H35	1.088887
C16	C18	1.386255
C17	C19	1.385157
C17	H36	1.082981
C18	H37	1.081665
C18	C20	1.384381
C19	H38	1.081344
C19	C20	1.383471

Solvation input


CPCM Dielectric	-0.03374941Eh
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	-1687.69651413	Eh
Nuclear Repulsion	1842.16572547	Eh
Electronic Energy	-3529.86223960	Eh
One Electron Energy	-5972.89792634	Eh
Two Electron Energy	2443.03568673	Eh
Potential Energy	-3370.56820266	Eh
Kinetic Energy	1682.87168852	Eh
Virial Ratio	2.00286702
Dispersion correction	-0.022613198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.17943	27.98138	1.80195
y	0.76393	0.73807	1.50200
z	-1.75110	3.21850	1.46740
μ [Debye]			7.03315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1687.69651413	Eh
Final Single Point Energy	-1687.71912733
CPCM Dielectric	-0.03374941	Eh
Nuclear Repulsion	1842.16572547	Eh
Dispersion correction	-0.022613198	Eh

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