propisochlor_CONF64_gas

Title:	propisochlor_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366233
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_CONF64_gas
Cl	1.911307	2.893202	1.243251
O	-2.355401	-0.528809	-1.096665
O	-1.020531	2.219815	0.528641
N	-0.224362	0.287274	-0.347040
C	0.824394	-0.678338	-0.442628
C	0.724721	-1.901914	0.224480
C	1.925301	-0.376898	-1.255421
C	-1.253965	0.262975	-1.383684
C	-0.451858	-2.271890	1.087165
C	1.774024	-2.807834	0.092431
C	-3.316769	-0.024772	-0.173508
C	2.948448	-1.310237	-1.361482
C	-0.182533	1.348465	0.515076
C	2.878323	-2.517592	-0.687025
C	2.014418	0.927445	-1.993811
C	-0.349150	-1.755420	2.519768
C	-4.049896	1.196214	-0.707967
C	-4.273853	-1.170483	0.097704
C	0.973106	1.401412	1.508105
H	-0.800498	-0.176443	-2.272395
H	-1.526769	1.296246	-1.607935
H	-1.374584	-1.921084	0.630549
H	-0.523778	-3.361394	1.111947
H	1.712696	-3.760338	0.604827
H	-2.823657	0.246498	0.768523
H	3.807184	-1.087456	-1.982262
H	3.681247	-3.237053	-0.779533
H	2.097083	1.778585	-1.316706
H	2.890180	0.942829	-2.640576
H	1.142901	1.104904	-2.625319
H	0.587571	-2.057767	2.988740
H	-1.167058	-2.143815	3.126836
H	-0.408864	-0.668578	2.564777
H	-3.392813	2.056404	-0.824372
H	-4.522437	0.977319	-1.666971
H	-4.831677	1.492019	-0.007823
H	-4.795809	-1.469053	-0.812615
H	-5.021601	-0.870419	0.831699
H	-3.752461	-2.044131	0.489935
H	1.658688	0.561079	1.459210
H	0.554165	1.459042	2.511541

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	1.782079
O2	C8	1.386529
O2	C11	1.424956
O3	C13	1.208998
N4	C13	1.367889
N4	C5	1.428787
N4	C8	1.461268
C5	C6	1.397178
C5	C7	1.401248
C6	C10	1.392539
C6	C9	1.505140
C7	C12	1.388957
C7	C15	1.501490
C8	H20	1.090196
C8	H21	1.091952
C9	C16	1.526316
C9	H23	1.092156
C9	H22	1.087652
C10	H24	1.083317
C10	C14	1.382486
C11	C17	1.521160
C11	H25	1.097346
C11	C18	1.517307
C12	H26	1.082787
C12	C14	1.384744
C13	C19	1.524602
C14	H27	1.082067
C15	H28	1.090754
C15	H30	1.090796
C15	H29	1.088807
C16	H31	1.090319
C16	H33	1.089411
C16	H32	1.090117
C17	H36	1.090359
C17	H34	1.088685
C17	H35	1.091283
C18	H38	1.089915
C18	H39	1.090392
C18	H37	1.090992
C19	H40	1.085621
C19	H41	1.088906

Total SCF energy

	Value	Units
Total Energy	-1250.34735519	Eh
Nuclear Repulsion	1702.31413794	Eh
Electronic Energy	-2952.66149313	Eh
One Electron Energy	-5091.81679433	Eh
Two Electron Energy	2139.15530121	Eh
Potential Energy	-2496.43667092	Eh
Kinetic Energy	1246.08931573	Eh
Virial Ratio	2.00341712
Dispersion correction	-0.024233922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.10697	18.42746	0.32049
y	-14.50441	13.30694	-1.19747
z	-1.64701	1.60356	-0.04345
μ [Debye]			3.15279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34735519	Eh
Final Single Point Energy	-1250.37158911
Nuclear Repulsion	1702.31413794	Eh
Dispersion correction	-0.024233922	Eh

Report data

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