propisochlor_CONF77_gas

Title:	propisochlor_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366228
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_CONF77_gas
Cl	1.936120	2.737653	1.425895
O	-2.359358	-0.334461	-1.109825
O	-1.050152	2.112665	0.723765
N	-0.180315	0.315347	-0.340160
C	0.853927	-0.660283	-0.476313
C	0.716207	-1.921137	0.110533
C	1.975830	-0.332521	-1.249139
C	-1.201415	0.373570	-1.384025
C	-0.487731	-2.322704	0.920833
C	1.751446	-2.838043	-0.055322
C	-3.461638	0.361327	-0.528758
C	2.984265	-1.277386	-1.389720
C	-0.184838	1.271856	0.633803
C	2.877879	-2.522100	-0.791675
C	2.099061	1.007060	-1.915932
C	-0.351860	-2.006946	2.408427
C	-4.676607	0.130768	-1.411234
C	-3.697379	-0.128170	0.889949
C	0.959996	1.260217	1.639657
H	-0.755064	-0.080540	-2.270004
H	-1.411572	1.425977	-1.597113
H	-1.386910	-1.855880	0.524184
H	-0.629558	-3.399860	0.804266
H	1.660255	-3.819454	0.394712
H	-3.241129	1.433209	-0.494771
H	3.859706	-1.034551	-1.978958
H	3.670055	-3.249618	-0.910999
H	2.107994	1.826193	-1.197034
H	3.023407	1.066402	-2.488205
H	1.277850	1.197463	-2.608933
H	0.552977	-2.445142	2.831317
H	-1.204457	-2.399160	2.963135
H	-0.317044	-0.933474	2.595355
H	-4.511944	0.510839	-2.419960
H	-4.911709	-0.932323	-1.484688
H	-5.549929	0.639252	-1.001176
H	-3.911633	-1.198595	0.904023
H	-4.549582	0.388621	1.332892
H	-2.834053	0.061392	1.526872
H	1.627503	0.407039	1.565394
H	0.535125	1.297068	2.641372

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	1.783628
O2	C8	1.384675
O2	C11	1.427158
O3	C13	1.209885
N4	C13	1.365113
N4	C5	1.428303
N4	C8	1.461400
C5	C6	1.397536
C5	C7	1.401197
C6	C10	1.392819
C6	C9	1.505759
C7	C12	1.389055
C7	C15	1.501425
C8	H21	1.094136
C8	H20	1.091056
C9	C16	1.526794
C9	H22	1.088016
C9	H23	1.092688
C10	H24	1.083519
C10	C14	1.382348
C11	H25	1.094856
C11	C17	1.519234
C11	C18	1.519181
C12	H26	1.082851
C12	C14	1.385023
C13	C19	1.523982
C14	H27	1.082157
C15	H28	1.089896
C15	H30	1.091280
C15	H29	1.088776
C16	H33	1.090182
C16	H32	1.090163
C16	H31	1.090679
C17	H36	1.090594
C17	H34	1.090457
C17	H35	1.091252
C18	H39	1.089466
C18	H37	1.091747
C18	H38	1.090652
C19	H40	1.085815
C19	H41	1.088718

Total SCF energy

	Value	Units
Total Energy	-1250.34647244	Eh
Nuclear Repulsion	1698.72695791	Eh
Electronic Energy	-2949.07343035	Eh
One Electron Energy	-5084.76472895	Eh
Two Electron Energy	2135.69129860	Eh
Potential Energy	-2496.42905034	Eh
Kinetic Energy	1246.08257791	Eh
Virial Ratio	2.00342184
Dispersion correction	-0.024284009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.26108	18.53697	0.27589
y	-14.28599	13.18820	-1.09780
z	-2.81360	2.54323	-0.27037
μ [Debye]			2.95808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.34647244	Eh
Final Single Point Energy	-1250.37075645
Nuclear Repulsion	1698.72695791	Eh
Dispersion correction	-0.024284009	Eh

Report data

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