propisochlor_CONF125_gas

Title:	propisochlor_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366259
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_CONF125_gas
Cl	1.349299	2.907087	2.149088
O	-2.251133	-0.473180	-1.164797
O	-0.791135	2.359620	0.293259
N	-0.090070	0.385465	-0.575030
C	0.913499	-0.627389	-0.619091
C	0.830076	-1.733717	0.234887
C	1.957286	-0.485092	-1.538108
C	-1.175860	0.317136	-1.543042
C	-0.321595	-1.870059	1.199111
C	1.830400	-2.696128	0.152348
C	-3.151447	0.049195	-0.192859
C	2.933915	-1.472737	-1.592750
C	0.024967	1.473751	0.249523
C	2.870846	-2.569414	-0.752950
C	2.035062	0.705833	-2.449885
C	-0.214451	-3.006818	2.202600
C	-3.909511	1.270267	-0.692243
C	-4.099547	-1.085754	0.147712
C	1.287311	1.480274	1.110723
H	-0.776535	-0.150263	-2.443754
H	-1.469172	1.340589	-1.786324
H	-0.454473	-0.932451	1.746349
H	-1.236060	-1.989094	0.615905
H	1.800733	-3.561837	0.799408
H	-2.599531	0.328238	0.713774
H	3.750094	-1.376702	-2.297748
H	3.637161	-3.331850	-0.801110
H	2.969501	0.703137	-3.007724
H	1.225071	0.713661	-3.180171
H	1.979726	1.651625	-1.910396
H	-1.073910	-2.990747	2.871929
H	0.681433	-2.926724	2.819322
H	-0.204192	-3.983207	1.717463
H	-4.448369	1.045932	-1.614514
H	-4.639495	1.579190	0.056462
H	-3.256356	2.124723	-0.861396
H	-4.805232	-0.770493	0.916104
H	-3.564090	-1.957746	0.524384
H	-4.671396	-1.393725	-0.728890
H	2.180082	1.471111	0.485069
H	1.334929	0.592638	1.741396

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	1.765741
O2	C8	1.387040
O2	C11	1.424115
O3	C13	1.205280
N4	C13	1.370214
N4	C5	1.426522
N4	C8	1.456247
C5	C6	1.400071
C5	C7	1.397974
C6	C10	1.390574
C6	C9	1.508199
C7	C12	1.390048
C7	C15	1.501895
C8	H20	1.090506
C8	H21	1.092096
C9	C16	1.520096
C9	H22	1.093725
C9	H23	1.091121
C10	H24	1.081212
C10	C14	1.384972
C11	C17	1.521533
C11	H25	1.097479
C11	C18	1.517561
C12	H26	1.082771
C12	C14	1.382730
C13	C19	1.528143
C14	H27	1.082066
C15	H28	1.088287
C15	H30	1.090244
C15	H29	1.090626
C16	H33	1.090320
C16	H31	1.089463
C16	H32	1.090582
C17	H35	1.090353
C17	H36	1.088724
C17	H34	1.091457
C18	H37	1.089866
C18	H38	1.090397
C18	H39	1.091003
C19	H41	1.089914
C19	H40	1.090214

Total SCF energy

	Value	Units
Total Energy	-1250.34813218	Eh
Nuclear Repulsion	1685.52676616	Eh
Electronic Energy	-2935.87489834	Eh
One Electron Energy	-5058.21223498	Eh
Two Electron Energy	2122.33733664	Eh
Potential Energy	-2496.44228635	Eh
Kinetic Energy	1246.09415416	Eh
Virial Ratio	2.00341385
Dispersion correction	-0.023090176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.05552	15.58717	0.53165
y	-16.94087	15.66535	-1.27552
z	-6.40224	5.86579	-0.53645
μ [Debye]			3.76785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34813218	Eh
Final Single Point Energy	-1250.37122236
Nuclear Repulsion	1685.52676616	Eh
Dispersion correction	-0.023090176	Eh

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