Phenothrin_RR_CONF186_gas

Title:	Phenothrin_RR_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417644
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_CONF186_gas
O	-0.078035	-1.246763	1.579554
O	-0.295395	-2.470698	-0.279654
O	3.724443	1.889700	-0.057236
C	-2.339701	-0.179840	-0.997977
C	-3.062496	-1.422377	-0.602743
C	-1.979502	-0.874606	0.304996
C	-3.028580	1.155373	-0.844145
C	-1.398919	-0.232841	-2.176596
C	-4.481806	-1.417999	-0.164987
C	-0.716539	-1.623361	0.462847
C	-5.025115	-2.306324	0.668703
C	-6.477501	-2.252467	1.034119
C	-4.249091	-3.421969	1.298426
C	1.183454	-1.856840	1.830593
C	2.267859	-1.320627	0.938277
C	2.465191	0.051615	0.842991
C	3.093626	-2.183291	0.230246
C	3.479897	0.549577	0.038496
C	4.121867	-1.677397	-0.549695
C	4.316765	-0.310174	-0.657677
C	2.687102	2.747809	-0.271019
C	1.599375	2.419741	-1.071790
C	2.777504	4.005751	0.308696
C	0.601797	3.359223	-1.281131
C	1.775759	4.936887	0.084347
C	0.681000	4.618910	-0.705846
H	-2.750625	-2.308744	-1.149859
H	-2.315538	-0.364587	1.200480
H	-2.291489	1.953034	-0.734927
H	-3.681347	1.192607	0.027953
H	-3.635985	1.381246	-1.723408
H	-0.600917	0.504516	-2.069336
H	-1.943166	0.001850	-3.092905
H	-0.935216	-1.207231	-2.306480
H	-5.122619	-0.648175	-0.585127
H	-6.607189	-2.167550	2.115862
H	-6.993491	-3.166755	0.730530
H	-6.987143	-1.410303	0.567506
H	-4.684445	-4.389668	1.037356
H	-4.285018	-3.351173	2.388405
H	-3.203377	-3.437219	0.998879
H	1.115633	-2.943051	1.739332
H	1.398737	-1.620344	2.873619
H	1.825570	0.733721	1.390892
H	2.925682	-3.251141	0.281231
H	4.765592	-2.352555	-1.097680
H	5.107570	0.094366	-1.275380
H	1.531271	1.442411	-1.532152
H	3.631648	4.246729	0.927599
H	-0.241120	3.101549	-1.909719
H	1.851207	5.916596	0.537312
H	-0.100544	5.346796	-0.875486

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	1.423576
O1	C10	1.340354
O2	C10	1.202768
O3	C18	1.365612
O3	C21	1.363133
C4	C7	1.510302
C4	C8	1.508981
C4	C6	1.519928
C4	C5	1.490819
C5	H27	1.087311
C5	C9	1.485291
C5	C6	1.515559
C6	H28	1.083942
C6	C10	1.476694
C7	H30	1.089975
C7	H29	1.091556
C7	H31	1.092274
C8	H32	1.091791
C8	H34	1.086888
C8	H33	1.091287
C9	C11	1.333921
C9	H35	1.086180
C11	C12	1.498618
C11	C13	1.497808
C12	H38	1.089359
C12	H37	1.092856
C12	H36	1.092794
C13	H40	1.092866
C13	H41	1.087878
C13	H39	1.092763
C14	C15	1.503225
C14	H43	1.090954
C14	H42	1.092146
C15	C16	1.389629
C15	C17	1.388304
C16	C18	1.387374
C16	H44	1.083780
C17	C19	1.386188
C17	H45	1.082178
C18	C20	1.387147
C19	C20	1.385260
C19	H46	1.081900
C20	H47	1.081934
C21	C22	1.389969
C21	C23	1.388042
C22	H48	1.082472
C22	C24	1.386222
C23	H49	1.081977
C23	C25	1.385944
C24	H50	1.082602
C24	C26	1.387097
C25	H51	1.081989
C25	C26	1.387087
C26	H52	1.081391

Total SCF energy

	Value	Units
Total Energy	-1117.84675968	Eh
Nuclear Repulsion	2283.53674322	Eh
Electronic Energy	-3401.38350290	Eh
One Electron Energy	-6055.71855597	Eh
Two Electron Energy	2654.33505307	Eh
Potential Energy	-2230.70742292	Eh
Kinetic Energy	1112.86066324	Eh
Virial Ratio	2.00448043
Dispersion correction	-0.026280689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.22718	29.65470	-0.57248
y	-6.12106	6.27810	0.15704
z	-1.62783	2.00955	0.38172
μ [Debye]			1.79391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84675968	Eh
Final Single Point Energy	-1117.87304037
Nuclear Repulsion	2283.53674322	Eh
Dispersion correction	-0.026280689	Eh

Report data

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