propisochlor_CONF44_gas

Title:	propisochlor_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366240
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_CONF44_gas
Cl	0.827550	1.191069	2.575986
O	-2.248534	-0.368908	-1.134109
O	-0.875606	2.652429	0.030852
N	-0.122453	0.619594	-0.638995
C	0.920365	-0.354543	-0.646925
C	0.850362	-1.487507	0.168129
C	1.985254	-0.151971	-1.535945
C	-1.215668	0.435421	-1.586900
C	-0.316105	-1.746803	1.085751
C	1.891198	-2.410670	0.080776
C	-3.149183	0.185757	-0.180657
C	3.000700	-1.095449	-1.588921
C	-0.040511	1.777399	0.080947
C	2.953536	-2.220297	-0.782004
C	2.039435	1.067925	-2.410728
C	0.047548	-2.415889	2.405240
C	-3.973828	1.329742	-0.752309
C	-4.032595	-0.961792	0.272080
C	1.168724	1.940191	0.990673
H	-0.803300	-0.078778	-2.455909
H	-1.555988	1.424966	-1.899626
H	-0.827077	-0.810758	1.300223
H	-1.043357	-2.362309	0.549362
H	1.868980	-3.298458	0.698256
H	-2.590748	0.559292	0.687356
H	3.831273	-0.949249	-2.268101
H	3.747720	-2.953759	-0.829404
H	2.902986	1.029730	-3.072750
H	1.152664	1.167216	-3.038163
H	2.119461	1.992152	-1.833912
H	0.818998	-1.855109	2.932123
H	0.402582	-3.438434	2.277235
H	-0.828811	-2.464377	3.051333
H	-4.698490	1.665224	-0.009831
H	-3.363924	2.195284	-1.006047
H	-4.524126	1.009694	-1.638710
H	-3.441864	-1.776354	0.691132
H	-4.615271	-1.358302	-0.560824
H	-4.728900	-0.623983	1.039488
H	1.322819	3.002901	1.158455
H	2.080936	1.489754	0.607690

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	1.786281
O2	C11	1.424041
O2	C8	1.385199
O3	C13	1.210608
N4	C13	1.365849
N4	C8	1.458617
N4	C5	1.427051
C5	C7	1.401920
C5	C6	1.397434
C6	C10	1.393987
C6	C9	1.506622
C7	C15	1.502108
C7	C12	1.387115
C8	H21	1.092161
C8	H20	1.090699
C9	H22	1.087783
C9	H23	1.093369
C9	C16	1.523473
C10	C14	1.381736
C10	H24	1.081639
C11	C17	1.521686
C11	H25	1.097645
C11	C18	1.517319
C12	H26	1.082826
C12	C14	1.385143
C13	C19	1.521957
C14	H27	1.082100
C15	H30	1.092390
C15	H29	1.090824
C15	H28	1.088785
C16	H31	1.089594
C16	H32	1.089969
C16	H33	1.089859
C17	H34	1.090393
C17	H35	1.088820
C17	H36	1.091314
C18	H37	1.089990
C18	H38	1.091082
C18	H39	1.089895
C19	H40	1.086853
C19	H41	1.087060

Total SCF energy

	Value	Units
Total Energy	-1250.34792688	Eh
Nuclear Repulsion	1721.17207380	Eh
Electronic Energy	-2971.52000067	Eh
One Electron Energy	-5129.72012959	Eh
Two Electron Energy	2158.20012891	Eh
Potential Energy	-2496.43882186	Eh
Kinetic Energy	1246.09089498	Eh
Virial Ratio	2.00341631
Dispersion correction	-0.024619080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.48327	13.23800	0.75474
y	-8.11412	7.62850	-0.48562
z	-7.43392	6.87311	-0.56081
μ [Debye]			2.68994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34792688	Eh
Final Single Point Energy	-1250.37254596
Nuclear Repulsion	1721.1720738	Eh
Dispersion correction	-0.024619080	Eh

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