propisochlor_CONF91_gas

Title:	propisochlor_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366221
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_CONF91_gas
Cl	2.714293	2.161729	0.818789
O	-2.424518	-0.015253	-0.256260
O	-0.551463	2.628958	1.754898
N	-0.340810	0.901825	0.296229
C	0.381329	-0.227558	-0.181939
C	0.296835	-1.448387	0.499388
C	1.101670	-0.108238	-1.376504
C	-1.643589	1.133063	-0.310437
C	-0.486394	-1.627683	1.776125
C	0.964261	-2.546381	-0.035731
C	-2.656741	-0.681910	-1.488581
C	1.758317	-1.228577	-1.870997
C	0.091692	1.704762	1.312345
C	1.690252	-2.441183	-1.207982
C	1.145874	1.173238	-2.156238
C	0.366873	-2.090520	2.955735
C	-2.992417	-2.124882	-1.169341
C	-3.775612	-0.000717	-2.263680
C	1.477628	1.410882	1.866790
H	-1.501365	1.469266	-1.345481
H	-2.123522	1.937575	0.244361
H	-1.012061	-0.713313	2.042068
H	-1.273306	-2.365069	1.597298
H	0.906183	-3.501676	0.472065
H	-1.740131	-0.668292	-2.095204
H	2.325693	-1.146735	-2.789864
H	2.201360	-3.307015	-1.608238
H	2.084068	1.258487	-2.702566
H	0.341353	1.204268	-2.895209
H	1.052503	2.054331	-1.527151
H	1.158588	-1.378707	3.190843
H	0.844045	-3.051685	2.765152
H	-0.247182	-2.202461	3.849220
H	-2.166447	-2.614814	-0.655299
H	-3.881589	-2.191213	-0.540808
H	-3.188832	-2.678246	-2.087628
H	-4.703391	-0.010066	-1.690257
H	-3.956678	-0.512486	-3.209651
H	-3.536008	1.038099	-2.496977
H	1.712815	0.352657	1.934766
H	1.553029	1.869303	2.849131

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	1.786454
O2	C8	1.389754
O2	C11	1.420202
O3	C13	1.209810
N4	C13	1.365378
N4	C8	1.455592
N4	C5	1.423248
C5	C7	1.400041
C5	C6	1.400632
C6	C10	1.391905
C6	C9	1.508526
C7	C15	1.500706
C7	C12	1.389557
C8	H21	1.088750
C8	H20	1.097532
C9	H22	1.087715
C9	H23	1.093137
C9	C16	1.527666
C10	H24	1.083429
C10	C14	1.382860
C11	H25	1.099250
C11	C17	1.515507
C11	C18	1.522063
C12	H26	1.083019
C12	C14	1.383703
C13	C19	1.521379
C14	H27	1.082174
C15	H28	1.089013
C15	H30	1.086643
C15	H29	1.092838
C16	H32	1.089887
C16	H31	1.090306
C16	H33	1.089913
C17	H35	1.090908
C17	H36	1.089973
C17	H34	1.089265
C18	H38	1.090667
C18	H39	1.091319
C18	H37	1.090722
C19	H40	1.086174
C19	H41	1.086660

Total SCF energy

	Value	Units
Total Energy	-1250.34413109	Eh
Nuclear Repulsion	1725.10271630	Eh
Electronic Energy	-2975.44684739	Eh
One Electron Energy	-5137.39868096	Eh
Two Electron Energy	2161.95183357	Eh
Potential Energy	-2496.44854832	Eh
Kinetic Energy	1246.10441724	Eh
Virial Ratio	2.00340237
Dispersion correction	-0.025023547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.98402	17.96233	-0.02169
y	-17.51862	16.11234	-1.40628
z	-7.80654	6.91961	-0.88693
μ [Debye]			4.22637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34413109	Eh
Final Single Point Energy	-1250.36915464
Nuclear Repulsion	1725.1027163	Eh
Dispersion correction	-0.025023547	Eh

Report data

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