propisochlor_CONF11_gas

Title:	propisochlor_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366265
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_CONF11_gas
Cl	1.527208	2.710233	0.207244
O	-2.285201	-0.246785	-0.997772
O	-1.303880	1.518176	1.718033
N	-0.351854	-0.077786	0.421495
C	0.829624	-0.739250	-0.030896
C	1.476212	-1.634360	0.831439
C	1.297369	-0.518343	-1.331651
C	-1.639753	-0.703863	0.137023
C	0.970541	-1.952932	2.214980
C	2.621572	-2.282827	0.382537
C	-3.210772	0.830162	-0.868857
C	2.445084	-1.191045	-1.739538
C	-0.311859	1.014823	1.238947
C	3.106474	-2.063080	-0.893565
C	0.588901	0.381127	-2.299593
C	0.141119	-3.236118	2.249073
C	-2.613959	2.127146	-1.389742
C	-4.460724	0.442774	-1.641359
C	1.054554	1.614666	1.535920
H	-2.269479	-0.606054	1.027190
H	-1.431333	-1.761233	-0.028121
H	1.828107	-2.070768	2.881719
H	0.379499	-1.135674	2.629662
H	3.136430	-2.967084	1.046710
H	-3.469924	0.963035	0.187904
H	2.825135	-1.021685	-2.739212
H	4.001883	-2.569672	-1.229108
H	-0.268573	-0.123607	-2.743980
H	0.216443	1.286955	-1.829653
H	1.260190	0.673564	-3.105959
H	0.712528	-4.083780	1.870726
H	-0.757868	-3.150109	1.639389
H	-0.171564	-3.469164	3.267012
H	-1.732873	2.429932	-0.826349
H	-2.336441	2.033879	-2.441055
H	-3.342946	2.934238	-1.307134
H	-5.208843	1.233698	-1.581619
H	-4.904991	-0.470472	-1.245069
H	-4.232179	0.277843	-2.695508
H	1.848130	0.881096	1.651985
H	0.969380	2.211803	2.439955

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	1.785791
O2	C8	1.383215
O2	C11	1.425874
O3	C13	1.211195
N4	C8	1.459993
N4	C13	1.365145
N4	C5	1.427614
C5	C7	1.399839
C5	C6	1.401042
C6	C10	1.390637
C6	C9	1.507109
C7	C15	1.499295
C7	C12	1.391456
C8	H20	1.094769
C8	H21	1.090295
C9	C16	1.528290
C9	H22	1.092632
C9	H23	1.090506
C10	H24	1.083703
C10	C14	1.382698
C11	C18	1.519608
C11	H25	1.096156
C11	C17	1.519761
C12	H26	1.082806
C12	C14	1.383312
C13	C19	1.521542
C14	H27	1.082119
C15	H30	1.089208
C15	H29	1.086321
C15	H28	1.089724
C16	H31	1.090039
C16	H33	1.090083
C16	H32	1.089628
C17	H35	1.091318
C17	H36	1.090708
C17	H34	1.088762
C18	H37	1.090326
C18	H39	1.091176
C18	H38	1.090155
C19	H41	1.086787
C19	H40	1.086903

Total SCF energy

	Value	Units
Total Energy	-1250.34638252	Eh
Nuclear Repulsion	1711.51911134	Eh
Electronic Energy	-2961.86549385	Eh
One Electron Energy	-5110.50691079	Eh
Two Electron Energy	2148.64141694	Eh
Potential Energy	-2496.43864786	Eh
Kinetic Energy	1246.09226534	Eh
Virial Ratio	2.00341397
Dispersion correction	-0.024615664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.68265	15.17610	0.49345
y	-12.39700	11.38246	-1.01454
z	-3.36144	3.51256	0.15111
μ [Debye]			2.89321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34638252	Eh
Final Single Point Energy	-1250.37099818
Nuclear Repulsion	1711.51911134	Eh
Dispersion correction	-0.024615664	Eh

Report data

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