Phenothrin_RS_CONF264_gas

Title:	Phenothrin_RS_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462060
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_CONF264_gas
O	-1.477818	2.414065	0.342729
O	-0.568548	0.438566	0.846831
O	3.561394	0.670955	-1.890379
C	-3.313193	-0.624950	-0.270439
C	-3.477353	-0.592681	1.218947
C	-2.940316	0.633116	0.492332
C	-4.563759	-0.519540	-1.111076
C	-2.253843	-1.500137	-0.892523
C	-2.661280	-1.416755	2.133085
C	-1.541640	1.099921	0.592179
C	-3.137645	-2.275570	3.038226
C	-2.200563	-3.057897	3.910248
C	-4.589247	-2.559028	3.282889
C	-0.176441	2.997979	0.292062
C	0.577767	2.572421	-0.936458
C	1.733456	1.816299	-0.815838
C	0.105553	2.916228	-2.199221
C	2.408158	1.393006	-1.953794
C	0.791419	2.501065	-3.328643
C	1.939644	1.732609	-3.213991
C	3.711957	-0.317214	-0.960613
C	4.993188	-0.515263	-0.464094
C	2.664854	-1.134958	-0.551985
C	5.227829	-1.539377	0.439356
C	2.914021	-2.149225	0.359818
C	4.190931	-2.359509	0.858912
H	-4.500208	-0.440927	1.547085
H	-3.648356	1.447634	0.392934
H	-5.326604	0.098246	-0.635243
H	-4.997025	-1.507107	-1.280602
H	-4.343568	-0.081098	-2.086199
H	-1.956153	-1.108502	-1.866909
H	-2.658093	-2.502065	-1.046390
H	-1.358174	-1.596614	-0.286488
H	-1.586701	-1.315907	2.056388
H	-2.387189	-2.857568	4.968559
H	-1.157570	-2.820851	3.704686
H	-2.336101	-4.133416	3.769209
H	-4.802380	-3.619490	3.127025
H	-5.262624	-1.997217	2.639646
H	-4.858061	-2.339677	4.319232
H	0.388508	2.763938	1.196740
H	-0.362062	4.072106	0.279280
H	2.089498	1.536038	0.167385
H	-0.797845	3.504832	-2.299573
H	0.426522	2.768091	-4.311609
H	2.474824	1.395628	-4.091894
H	5.796702	0.130961	-0.792229
H	1.660948	-0.981576	-0.925827
H	6.228622	-1.689749	0.822346
H	2.095209	-2.780012	0.679677
H	4.375674	-3.153870	1.569205

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	1.339131
O1	C14	1.427272
O2	C10	1.203805
O3	C18	1.362106
O3	C21	1.365142
C4	C7	1.510529
C4	C6	1.517757
C4	C5	1.498753
C4	C8	1.508364
C5	C9	1.476727
C5	C6	1.522812
C5	H27	1.084867
C6	H28	1.083808
C6	C10	1.477894
C7	H31	1.091595
C7	H29	1.090875
C7	H30	1.091672
C8	H33	1.091308
C8	H34	1.085730
C8	H32	1.091524
C9	H35	1.082023
C9	C11	1.335577
C11	C13	1.499119
C11	C12	1.500194
C12	H38	1.093162
C12	H37	1.089165
C12	H36	1.093153
C13	H39	1.092840
C13	H41	1.092878
C13	H40	1.087580
C14	C15	1.503060
C14	H42	1.091964
C14	H43	1.090123
C15	C16	1.386321
C15	C17	1.391316
C16	H44	1.082608
C16	C18	1.389008
C17	H45	1.082891
C17	C19	1.385051
C18	C20	1.386698
C19	C20	1.386395
C19	H46	1.081977
C20	H47	1.081983
C21	C22	1.388275
C21	C23	1.390002
C22	C24	1.385672
C22	H48	1.082087
C23	H49	1.082179
C23	C25	1.386437
C24	C26	1.387012
C24	H50	1.082072
C25	C26	1.387016
C25	H51	1.081968
C26	H52	1.081506

Total SCF energy

	Value	Units
Total Energy	-1117.84498983	Eh
Nuclear Repulsion	2273.06186828	Eh
Electronic Energy	-3390.90685811	Eh
One Electron Energy	-6035.09828316	Eh
Two Electron Energy	2644.19142505	Eh
Potential Energy	-2230.70087994	Eh
Kinetic Energy	1112.85589011	Eh
Virial Ratio	2.00448315
Dispersion correction	-0.024857055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.26704	24.39523	-0.87181
y	-16.38523	16.47405	0.08883
z	10.92077	-10.87217	0.04859
μ [Debye]			2.23087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84498983	Eh
Final Single Point Energy	-1117.86984688
Nuclear Repulsion	2273.06186828	Eh
Dispersion correction	-0.024857055	Eh

Report data

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