propisochlor_CONF6_gas

Title:	propisochlor_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366234
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_CONF6_gas
Cl	0.913576	1.537492	2.369330
O	-2.280002	-0.523424	-0.880585
O	-0.935395	2.639301	-0.297069
N	-0.144000	0.542276	-0.655260
C	0.956621	-0.364826	-0.587125
C	1.007455	-1.370989	0.376894
C	1.971753	-0.221161	-1.546610
C	-1.268188	0.182207	-1.511886
C	-0.077844	-1.620146	1.387621
C	2.118843	-2.214646	0.381212
C	-3.160684	0.198670	-0.023768
C	3.054765	-1.085600	-1.511405
C	-0.074472	1.803771	-0.134134
C	3.132289	-2.077271	-0.544913
C	1.904310	0.863101	-2.583406
C	-0.841466	-2.908944	1.092343
C	-4.018628	1.197059	-0.786243
C	-4.012553	-0.844443	0.674675
C	1.151151	2.136718	0.704144
H	-0.880777	-0.483950	-2.283565
H	-1.630646	1.094403	-1.991343
H	0.379259	-1.682821	2.377953
H	-0.769557	-0.781707	1.427801
H	2.182719	-2.991932	1.133417
H	-2.583078	0.740353	0.735811
H	3.845668	-0.980590	-2.243575
H	3.985274	-2.742529	-0.518524
H	0.975313	0.836109	-3.153759
H	1.973100	1.861540	-2.145017
H	2.724730	0.770067	-3.293001
H	-1.581806	-3.104395	1.869189
H	-0.176078	-3.772102	1.049917
H	-1.364808	-2.838565	0.140485
H	-3.431030	2.004211	-1.220759
H	-4.583094	0.701092	-1.577798
H	-4.732408	1.661632	-0.105243
H	-4.604337	-1.412450	-0.044810
H	-4.699249	-0.363938	1.371279
H	-3.399062	-1.546264	1.239054
H	1.242342	3.218467	0.753404
H	2.076939	1.704493	0.332454

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	1.785597
O2	C8	1.385721
O2	C11	1.425186
O3	C13	1.210722
N4	C13	1.366666
N4	C5	1.427881
N4	C8	1.458512
C5	C7	1.404188
C5	C6	1.394375
C6	C10	1.395335
C6	C9	1.503836
C7	C15	1.501705
C7	C12	1.386149
C8	H21	1.092409
C8	H20	1.090569
C9	H22	1.092533
C9	C16	1.526862
C9	H23	1.087686
C10	H24	1.083543
C10	C14	1.379729
C11	C17	1.521255
C11	H25	1.097274
C11	C18	1.517099
C12	C14	1.386913
C12	H26	1.082879
C13	C19	1.521747
C14	H27	1.082057
C15	H29	1.092610
C15	H28	1.090443
C15	H30	1.088701
C16	H32	1.090680
C16	H31	1.090777
C16	H33	1.088519
C17	H36	1.090445
C17	H34	1.088839
C17	H35	1.091405
C18	H38	1.089814
C18	H37	1.091100
C18	H39	1.089701
C19	H40	1.086703
C19	H41	1.087224

Total SCF energy

	Value	Units
Total Energy	-1250.34894353	Eh
Nuclear Repulsion	1724.08785688	Eh
Electronic Energy	-2974.43680041	Eh
One Electron Energy	-5135.59474443	Eh
Two Electron Energy	2161.15794402	Eh
Potential Energy	-2496.44027570	Eh
Kinetic Energy	1246.09133217	Eh
Virial Ratio	2.00341677
Dispersion correction	-0.025006838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.43404	15.20324	0.76920
y	-10.44040	9.93628	-0.50411
z	-8.58512	8.05479	-0.53033
μ [Debye]			2.69844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34894353	Eh
Final Single Point Energy	-1250.37395037
Nuclear Repulsion	1724.08785688	Eh
Dispersion correction	-0.025006838	Eh

Report data

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