propisochlor_CONF94_gas

Title:	propisochlor_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366219
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_CONF94_gas
Cl	1.424975	3.087778	1.853880
O	-2.296774	-0.400680	-1.104183
O	-1.056908	1.689739	1.391277
N	-0.309419	-0.090609	0.201913
C	0.804935	-0.836202	-0.285160
C	1.413215	-1.781036	0.548259
C	1.263218	-0.616566	-1.590396
C	-1.636935	-0.679649	0.082853
C	0.941213	-2.060792	1.951492
C	2.496706	-2.502226	0.054361
C	-2.885273	0.887823	-1.254527
C	2.347713	-1.357218	-2.043781
C	-0.141803	1.073129	0.905775
C	2.961561	-2.295578	-1.230257
C	0.607712	0.383716	-2.496128
C	0.201301	-3.392608	2.068524
C	-3.376001	0.955443	-2.689037
C	-4.020066	1.126406	-0.269474
C	1.310693	1.525518	1.038136
H	-2.212915	-0.387993	0.963868
H	-1.508961	-1.761814	0.099173
H	1.809016	-2.080145	2.615829
H	0.299339	-1.260240	2.319556
H	2.982732	-3.229829	0.693624
H	-2.125435	1.665587	-1.108523
H	2.716191	-1.194510	-3.048889
H	3.807789	-2.860323	-1.598716
H	0.446996	1.347227	-2.011214
H	1.215384	0.558431	-3.382544
H	-0.368776	0.028154	-2.821979
H	0.832698	-4.226429	1.761754
H	-0.690636	-3.412654	1.442595
H	-0.110987	-3.571719	3.097228
H	-3.812645	1.932877	-2.893220
H	-2.562806	0.799295	-3.398362
H	-4.139449	0.199205	-2.877620
H	-3.673087	1.172332	0.761304
H	-4.780125	0.348274	-0.354939
H	-4.494926	2.084679	-0.481009
H	1.784471	1.610653	0.060522
H	1.887642	0.796614	1.608033

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	1.766113
O2	C8	1.386458
O2	C11	1.424491
O3	C13	1.205544
N4	C8	1.457204
N4	C13	1.370330
N4	C5	1.426511
C5	C7	1.400680
C5	C6	1.399036
C6	C10	1.392122
C6	C9	1.506689
C7	C15	1.500201
C7	C12	1.389335
C8	H21	1.089828
C8	H20	1.092247
C9	C16	1.528038
C9	H22	1.093069
C9	H23	1.090118
C10	H24	1.083644
C10	C14	1.381679
C11	H25	1.097081
C11	C17	1.517632
C11	C18	1.521515
C12	H26	1.082817
C12	C14	1.385334
C13	C19	1.527062
C14	H27	1.082035
C15	H29	1.088818
C15	H28	1.090562
C15	H30	1.089097
C16	H31	1.089967
C16	H33	1.089879
C16	H32	1.089835
C17	H35	1.090326
C17	H34	1.089828
C17	H36	1.091014
C18	H39	1.090195
C18	H37	1.088580
C18	H38	1.091093
C19	H40	1.089698
C19	H41	1.090392

Total SCF energy

	Value	Units
Total Energy	-1250.34807475	Eh
Nuclear Repulsion	1682.01462962	Eh
Electronic Energy	-2932.36270437	Eh
One Electron Energy	-5051.21496454	Eh
Two Electron Energy	2118.85226017	Eh
Potential Energy	-2496.43884734	Eh
Kinetic Energy	1246.09077259	Eh
Virial Ratio	2.00341653
Dispersion correction	-0.023266848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.36873	14.95750	0.58877
y	-15.02076	13.75401	-1.26675
z	-10.64086	10.02727	-0.61359
μ [Debye]			3.87806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34807475	Eh
Final Single Point Energy	-1250.3713416
Nuclear Repulsion	1682.01462962	Eh
Dispersion correction	-0.023266848	Eh

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