propisochlor_CONF101_gas

Title:	propisochlor_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366268
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_CONF101_gas
Cl	1.503419	3.129289	1.804482
O	-2.235031	-0.282623	-1.119369
O	-0.999131	1.779226	1.312624
N	-0.263482	-0.059972	0.210286
C	0.840480	-0.828263	-0.264778
C	1.433562	-1.770301	0.582248
C	1.298172	-0.638617	-1.575383
C	-1.601206	-0.618909	0.067986
C	0.961476	-2.016312	1.991689
C	2.499337	-2.522766	0.096352
C	-3.147765	0.813796	-1.076166
C	2.364143	-1.410717	-2.020528
C	-0.086903	1.126384	0.870072
C	2.961329	-2.348749	-1.194107
C	0.662036	0.362135	-2.494939
C	0.172941	-3.318115	2.128175
C	-3.261888	1.349356	-2.490258
C	-4.497002	0.361442	-0.536760
C	1.371637	1.554353	1.015927
H	-2.183349	-0.329724	0.947262
H	-1.485824	-1.703453	0.072484
H	1.832940	-2.062139	2.649736
H	0.353135	-1.187698	2.354778
H	2.972684	-3.249695	0.745934
H	-2.753120	1.602030	-0.427840
H	2.730581	-1.273402	-3.030118
H	3.792545	-2.938700	-1.557370
H	0.544881	1.341900	-2.029753
H	1.261801	0.493382	-3.393998
H	-0.333560	0.039352	-2.794830
H	-0.133565	-3.477943	3.161777
H	0.769140	-4.177219	1.820294
H	-0.726581	-3.308861	1.512716
H	-3.956736	2.188548	-2.522928
H	-2.297815	1.700958	-2.857879
H	-3.629671	0.581556	-3.173025
H	-4.420639	-0.028960	0.479438
H	-4.928448	-0.416752	-1.168462
H	-5.194374	1.199409	-0.504926
H	1.859780	1.613111	0.043359
H	1.927469	0.825913	1.606847

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	1.766241
O2	C8	1.387312
O2	C11	1.427265
O3	C13	1.205908
N4	C8	1.456765
N4	C13	1.368919
N4	C5	1.426425
C5	C7	1.401118
C5	C6	1.398798
C6	C9	1.506622
C6	C10	1.392183
C7	C15	1.500585
C7	C12	1.389456
C8	H21	1.090674
C8	H20	1.093455
C9	C16	1.528106
C9	H23	1.090190
C9	H22	1.092966
C10	C14	1.381667
C10	H24	1.083716
C11	C18	1.521849
C11	H25	1.094250
C11	C17	1.516412
C12	H26	1.082776
C12	C14	1.385463
C13	C19	1.527013
C14	H27	1.082092
C15	H29	1.088692
C15	H28	1.090900
C15	H30	1.088731
C16	H32	1.090093
C16	H33	1.089961
C16	H31	1.089873
C17	H35	1.090049
C17	H34	1.090011
C17	H36	1.091307
C18	H39	1.090656
C18	H38	1.091228
C18	H37	1.091285
C19	H40	1.089782
C19	H41	1.090303

Total SCF energy

	Value	Units
Total Energy	-1250.34753943	Eh
Nuclear Repulsion	1672.73384072	Eh
Electronic Energy	-2923.08138015	Eh
One Electron Energy	-5032.73355687	Eh
Two Electron Energy	2109.65217672	Eh
Potential Energy	-2496.43812202	Eh
Kinetic Energy	1246.09058259	Eh
Virial Ratio	2.00341625
Dispersion correction	-0.022633614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.70605	16.12177	0.41573
y	-16.13358	14.76367	-1.36991
z	-10.19158	9.65600	-0.53558
μ [Debye]			3.88515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34753943	Eh
Final Single Point Energy	-1250.37017304
Nuclear Repulsion	1672.73384072	Eh
Dispersion correction	-0.022633614	Eh

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