Phenothrin_RS_CONF44_gas

Title:	Phenothrin_RS_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462095
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF44_gas
O	-1.854167	1.793507	-1.131195
O	-1.303450	-0.348645	-1.486726
O	3.544469	1.253121	-0.711351
C	-3.723663	-0.897923	0.431468
C	-2.496006	-0.915330	1.285613
C	-2.735218	0.251253	0.343306
C	-5.035366	-0.568310	1.103959
C	-3.861193	-1.888880	-0.696260
C	-1.396004	-1.897834	1.099103
C	-1.888976	0.485306	-0.845914
C	-1.441236	-3.151048	1.553326
C	-0.285523	-4.086602	1.366919
C	-2.622384	-3.731392	2.271004
C	-1.030484	2.232891	-2.213291
C	0.318325	2.668428	-1.714130
C	1.307744	1.727146	-1.450274
C	0.578613	4.016171	-1.492278
C	2.535236	2.139353	-0.950274
C	1.814810	4.420013	-1.013248
C	2.795777	3.483947	-0.729494
C	3.310104	0.131245	0.027266
C	4.120313	-0.965818	-0.234695
C	2.352326	0.071833	1.033032
C	3.973966	-2.121245	0.515001
C	2.211698	-1.095376	1.769059
C	3.018211	-2.195071	1.517851
H	-2.664667	-0.636520	2.323567
H	-3.059793	1.169584	0.818280
H	-5.488407	-1.469719	1.522142
H	-5.745467	-0.141024	0.393873
H	-4.910184	0.145986	1.918808
H	-4.508511	-1.491059	-1.480056
H	-4.324412	-2.803509	-0.320423
H	-2.911193	-2.160959	-1.145765
H	-0.499938	-1.569456	0.586279
H	0.102583	-4.430552	2.329807
H	0.532956	-3.619832	0.821153
H	-0.590488	-4.981536	0.818807
H	-3.450695	-3.031446	2.364485
H	-2.343931	-4.057558	3.276843
H	-2.992907	-4.618729	1.751386
H	-1.560211	3.077402	-2.654390
H	-0.940179	1.453711	-2.970827
H	1.119698	0.676626	-1.635322
H	-0.187392	4.753462	-1.698180
H	2.014514	5.470403	-0.848023
H	3.761454	3.785737	-0.345908
H	4.861677	-0.903771	-1.020408
H	1.720410	0.923621	1.247946
H	4.609800	-2.971717	0.307340
H	1.458645	-1.141786	2.544878
H	2.902340	-3.100031	2.098540

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.339398
O1	C14	1.429141
O2	C10	1.203725
O3	C21	1.363484
O3	C18	1.364200
C4	C6	1.518355
C4	C7	1.510448
C4	C5	1.495663
C4	C8	1.507541
C5	C9	1.486642
C5	C6	1.518579
C5	H27	1.087902
C6	H28	1.083642
C6	C10	1.478225
C7	H31	1.090811
C7	H30	1.091347
C7	H29	1.092090
C8	H34	1.085625
C8	H32	1.091613
C8	H33	1.091958
C9	H35	1.083400
C9	C11	1.333758
C11	C13	1.498990
C11	C12	1.498560
C12	H36	1.093655
C12	H37	1.088872
C12	H38	1.092857
C13	H40	1.093450
C13	H39	1.088468
C13	H41	1.093004
C14	H43	1.090476
C14	H42	1.090127
C14	C15	1.502711
C15	C17	1.390460
C15	C16	1.390892
C16	C18	1.388039
C16	H44	1.083142
C17	H45	1.082939
C17	C19	1.385908
C18	C20	1.387285
C19	C20	1.385291
C19	H46	1.081897
C20	H47	1.082011
C21	C22	1.388744
C21	C23	1.390120
C22	H48	1.082042
C22	C24	1.385090
C23	C25	1.387043
C23	H49	1.082150
C24	H50	1.081994
C24	C26	1.387309
C25	C26	1.386686
C25	H51	1.082191
C26	H52	1.081470

Total SCF energy

	Value	Units
Total Energy	-1117.84403958	Eh
Nuclear Repulsion	2320.38759528	Eh
Electronic Energy	-3438.23163486	Eh
One Electron Energy	-6129.69147519	Eh
Two Electron Energy	2691.45984033	Eh
Potential Energy	-2230.69438322	Eh
Kinetic Energy	1112.85034364	Eh
Virial Ratio	2.00448730
Dispersion correction	-0.027853016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.99432	21.34053	-0.65379
y	-20.19884	20.42016	0.22132
z	10.72253	-10.28054	0.44199
μ [Debye]			2.08332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84403958	Eh
Final Single Point Energy	-1117.8718926
Nuclear Repulsion	2320.38759528	Eh
Dispersion correction	-0.027853016	Eh

Report data

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