propisochlor_CONF25_gas

Title:	propisochlor_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366244
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_CONF25_gas
Cl	1.317955	2.877160	0.824841
O	-2.226474	-0.251707	-1.207688
O	-1.284025	1.300578	1.788610
N	-0.412968	-0.227297	0.355539
C	0.726415	-0.903544	-0.175014
C	1.206487	-2.035022	0.494831
C	1.314106	-0.457584	-1.363540
C	-1.726877	-0.744434	-0.012942
C	0.594456	-2.548730	1.772648
C	2.310225	-2.699722	-0.028842
C	-2.767135	1.065911	-1.209061
C	2.421464	-1.146536	-1.847172
C	-0.320830	0.787974	1.265579
C	2.920048	-2.256654	-1.188090
C	0.773773	0.706287	-2.139326
C	1.356160	-2.104864	3.019735
C	-3.071786	1.388978	-2.660232
C	-4.014025	1.182559	-0.344448
C	1.074352	1.292079	1.610929
H	-2.400681	-0.575279	0.829507
H	-1.619603	-1.819577	-0.159605
H	-0.447999	-2.243280	1.864282
H	0.585330	-3.640434	1.735667
H	2.690577	-3.576857	0.481598
H	-2.017763	1.778840	-0.843041
H	2.894450	-0.806661	-2.760019
H	3.780568	-2.780145	-1.583522
H	1.527583	1.092958	-2.824025
H	-0.088535	0.398507	-2.730584
H	0.455990	1.528733	-1.502004
H	0.918284	-2.543360	3.916408
H	1.333766	-1.021969	3.143234
H	2.402378	-2.408290	2.974532
H	-3.457992	2.404354	-2.747251
H	-2.179612	1.317431	-3.282202
H	-3.821996	0.707083	-3.063888
H	-3.799506	1.051045	0.715378
H	-4.768032	0.454421	-0.649435
H	-4.444928	2.178587	-0.454474
H	1.887836	0.642923	1.302226
H	1.122772	1.452618	2.685871

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	1.785990
O2	C8	1.385567
O2	C11	1.424231
O3	C13	1.209987
N4	C8	1.459303
N4	C13	1.366542
N4	C5	1.427232
C5	C7	1.398876
C5	C6	1.399787
C6	C9	1.507081
C6	C10	1.390790
C7	C15	1.499466
C7	C12	1.390970
C8	H20	1.091946
C8	H21	1.090390
C9	H23	1.092368
C9	C16	1.527231
C9	H22	1.090142
C10	H24	1.083782
C10	C14	1.382769
C11	H25	1.097177
C11	C18	1.521807
C11	C17	1.517591
C12	C14	1.383957
C12	H26	1.082830
C13	C19	1.523129
C14	H27	1.082083
C15	H28	1.089292
C15	H29	1.089903
C15	H30	1.087926
C16	H32	1.090145
C16	H33	1.090267
C16	H31	1.089971
C17	H35	1.089927
C17	H34	1.089824
C17	H36	1.091208
C18	H37	1.089287
C18	H39	1.090805
C18	H38	1.091663
C19	H41	1.087942
C19	H40	1.085568

Total SCF energy

	Value	Units
Total Energy	-1250.34752081	Eh
Nuclear Repulsion	1705.84198909	Eh
Electronic Energy	-2956.18950989	Eh
One Electron Energy	-5098.95695084	Eh
Two Electron Energy	2142.76744095	Eh
Potential Energy	-2496.43470775	Eh
Kinetic Energy	1246.08718694	Eh
Virial Ratio	2.00341897
Dispersion correction	-0.024339817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.28887	11.92377	0.63491
y	-10.36161	9.27264	-1.08897
z	-4.33222	4.20727	-0.12495
μ [Debye]			3.21975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34752081	Eh
Final Single Point Energy	-1250.37186063
Nuclear Repulsion	1705.84198909	Eh
Dispersion correction	-0.024339817	Eh

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