propisochlor_CONF151_gas

Title:	propisochlor_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366254
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_CONF151_gas
Cl	0.788899	3.489990	-1.164573
O	-2.180246	0.343064	0.314681
O	2.000902	1.254916	1.313844
N	0.156114	0.599082	0.190855
C	0.528701	-0.775960	0.297827
C	1.074272	-1.411714	-0.818686
C	0.299134	-1.463340	1.493492
C	-1.126911	0.849032	-0.437545
C	1.483987	-0.659718	-2.057216
C	1.325603	-2.778413	-0.744531
C	-2.810645	-0.830825	-0.189383
C	0.570383	-2.826127	1.527646
C	0.981702	1.539814	0.728419
C	1.065690	-3.485179	0.414795
C	-0.177443	-0.763776	2.731131
C	2.956976	-0.255235	-1.995313
C	-3.437323	-1.554071	0.986002
C	-3.842844	-0.468227	-1.247134
C	0.607142	3.002958	0.549739
H	-1.111834	0.407534	-1.441170
H	-1.266105	1.920186	-0.567127
H	1.315873	-1.290993	-2.932987
H	0.881451	0.236725	-2.204052
H	1.739816	-3.286989	-1.607121
H	-2.052993	-1.488475	-0.635951
H	0.393149	-3.375748	2.443935
H	1.260299	-4.548837	0.458215
H	-0.504085	-1.484220	3.480425
H	0.633355	-0.179915	3.169521
H	-1.005657	-0.086888	2.531876
H	3.154026	0.384320	-1.136209
H	3.248714	0.286098	-2.895630
H	3.600007	-1.130957	-1.905445
H	-4.170506	-0.922541	1.489880
H	-3.947837	-2.454332	0.644298
H	-2.681540	-1.853334	1.711161
H	-4.320045	-1.366391	-1.640731
H	-3.394862	0.057185	-2.092554
H	-4.620050	0.171813	-0.827189
H	1.302554	3.598096	1.134097
H	-0.410005	3.232876	0.863886

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	1.791396
O2	C8	1.389735
O2	C11	1.424605
O3	C13	1.209404
N4	C8	1.450350
N4	C13	1.362185
N4	C5	1.428637
C5	C6	1.395863
C5	C7	1.398144
C6	C10	1.391593
C6	C9	1.505763
C7	C15	1.499422
C7	C12	1.389939
C8	H21	1.087905
C8	H20	1.096545
C9	C16	1.528769
C9	H22	1.092587
C9	H23	1.090055
C10	C14	1.382429
C10	H24	1.083644
C11	C18	1.521759
C11	C17	1.515698
C11	H25	1.098163
C12	H26	1.083088
C12	C14	1.384961
C13	C19	1.520859
C14	H27	1.082186
C15	H28	1.089576
C15	H30	1.088034
C15	H29	1.091088
C16	H31	1.088999
C16	H32	1.090286
C16	H33	1.090162
C17	H34	1.091000
C17	H35	1.089888
C17	H36	1.089322
C18	H39	1.090896
C18	H38	1.091550
C18	H37	1.090568
C19	H40	1.085938
C19	H41	1.089100

Total SCF energy

	Value	Units
Total Energy	-1250.34551976	Eh
Nuclear Repulsion	1711.75946014	Eh
Electronic Energy	-2962.10497990	Eh
One Electron Energy	-5110.91197419	Eh
Two Electron Energy	2148.80699429	Eh
Potential Energy	-2496.44213614	Eh
Kinetic Energy	1246.09661638	Eh
Virial Ratio	2.00340977
Dispersion correction	-0.024242416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.90514	11.75918	-1.14595
y	-17.13397	16.68794	-0.44604
z	-0.27341	-0.13363	-0.40704
μ [Debye]			3.29243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34551976	Eh
Final Single Point Energy	-1250.36976218
Nuclear Repulsion	1711.75946014	Eh
Dispersion correction	-0.024242416	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License