Phenothrin_RR_CONF403_gas

Title:	Phenothrin_RR_CONF403_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417583
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF403_gas
O	0.035578	-2.301626	-1.049904
O	-0.368074	-3.200778	0.960918
O	1.811140	2.709817	-0.764533
C	-3.105364	-3.982033	-0.387162
C	-3.268634	-2.792782	0.494551
C	-2.172325	-2.793492	-0.553207
C	-4.083429	-4.191767	-1.518993
C	-2.605960	-5.273498	0.212551
C	-4.411342	-1.852255	0.375473
C	-0.765531	-2.808397	-0.106429
C	-4.345069	-0.542874	0.621699
C	-5.552742	0.336177	0.501445
C	-3.083419	0.154373	1.031719
C	1.413777	-2.120754	-0.719909
C	1.624895	-0.830738	0.021041
C	1.674061	0.365110	-0.687880
C	1.745489	-0.809687	1.405363
C	1.830048	1.567697	-0.018402
C	1.904603	0.398770	2.067632
C	1.942468	1.592801	1.367015
C	2.710023	3.704303	-0.516421
C	4.025648	3.450410	-0.145126
C	2.272680	5.008640	-0.704295
C	4.895275	4.513971	0.042258
C	3.155719	6.060764	-0.521294
C	4.468886	5.821052	-0.142579
H	-2.890023	-2.934606	1.504148
H	-2.354034	-2.188990	-1.434270
H	-4.970055	-4.723640	-1.167378
H	-3.631444	-4.792645	-2.309787
H	-4.414626	-3.253787	-1.964670
H	-2.091154	-5.878390	-0.536425
H	-3.451706	-5.857288	0.580939
H	-1.923452	-5.116244	1.043861
H	-5.370505	-2.277119	0.093147
H	-5.379591	1.144751	-0.213234
H	-5.788962	0.811838	1.456587
H	-6.432930	-0.217186	0.176075
H	-2.778592	0.881651	0.274784
H	-2.248212	-0.523036	1.194053
H	-3.237550	0.717274	1.955361
H	1.929369	-2.101337	-1.680029
H	1.791293	-2.969316	-0.147809
H	1.586808	0.369750	-1.768142
H	1.699115	-1.734326	1.963882
H	1.989951	0.413833	3.146275
H	2.055671	2.533002	1.891458
H	4.373026	2.434497	-0.006985
H	1.246228	5.188963	-0.996743
H	5.919399	4.313462	0.329601
H	2.810181	7.075504	-0.669934
H	5.154392	6.644422	0.004720

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	C14	1.428651
O1	C10	1.337437
O2	C10	1.204643
O3	C21	1.363287
O3	C18	1.364371
C4	C5	1.489427
C4	C8	1.508954
C4	C6	1.520119
C4	C7	1.510510
C5	C9	1.484773
C5	H27	1.087541
C5	C6	1.516473
C6	C10	1.476110
C6	H28	1.083842
C7	H30	1.091192
C7	H31	1.090012
C7	H29	1.092075
C8	H34	1.087025
C8	H33	1.091699
C8	H32	1.091735
C9	H35	1.086375
C9	C11	1.333978
C11	C12	1.498555
C11	C13	1.498676
C12	H37	1.092863
C12	H38	1.089407
C12	H36	1.092950
C13	H41	1.092579
C13	H40	1.087569
C13	H39	1.093071
C14	C15	1.502571
C14	H43	1.090814
C14	H42	1.089974
C15	C17	1.389724
C15	C16	1.391057
C16	H44	1.083790
C16	C18	1.385189
C17	C19	1.387186
C17	H45	1.081227
C18	C20	1.390197
C19	C20	1.384922
C19	H46	1.082119
C20	H47	1.082512
C21	C22	1.390392
C21	C23	1.388474
C22	H48	1.082513
C22	C24	1.386552
C23	H49	1.082426
C23	C25	1.385717
C24	H50	1.082405
C24	C26	1.387239
C25	H51	1.082214
C25	C26	1.387550
C26	H52	1.081459

Total SCF energy

	Value	Units
Total Energy	-1117.84731368	Eh
Nuclear Repulsion	2199.43156806	Eh
Electronic Energy	-3317.27888175	Eh
One Electron Energy	-5887.68372025	Eh
Two Electron Energy	2570.40483850	Eh
Potential Energy	-2230.69710522	Eh
Kinetic Energy	1112.84979154	Eh
Virial Ratio	2.00449074
Dispersion correction	-0.024071405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.77233	24.79592	0.02359
y	-11.54170	11.90771	0.36602
z	1.52504	-1.68444	-0.15941
μ [Debye]			1.01651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84731368	Eh
Final Single Point Energy	-1117.87138509
Nuclear Repulsion	2199.43156806	Eh
Dispersion correction	-0.024071405	Eh

Report data

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