Phenothrin_RR_CONF242_gas

Title:	Phenothrin_RR_CONF242_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410806
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_CONF242_gas
O	0.399095	-2.689691	0.331022
O	-0.408402	-0.747636	1.092975
O	3.458440	2.226483	-0.278472
C	-3.153987	-2.252705	0.933390
C	-2.988585	-1.403363	-0.289900
C	-1.882744	-2.360798	0.113688
C	-4.069346	-3.453514	0.890169
C	-3.148660	-1.572292	2.280748
C	-3.728246	-1.642692	-1.542481
C	-0.586750	-1.817307	0.571782
C	-4.305416	-0.725626	-2.322583
C	-5.007647	-1.126717	-3.586214
C	-4.319848	0.747583	-2.047498
C	1.725129	-2.273907	0.651623
C	2.232718	-1.226982	-0.299227
C	2.608939	0.017657	0.180403
C	2.316946	-1.497156	-1.661256
C	3.054551	0.995926	-0.698999
C	2.775991	-0.521019	-2.529778
C	3.140133	0.730491	-2.057355
C	2.800346	2.876638	0.724556
C	1.431876	2.757379	0.938268
C	3.562873	3.726024	1.515229
C	0.839244	3.489352	1.955825
C	2.953328	4.459440	2.520283
C	1.590418	4.342733	2.749894
H	-2.755073	-0.367627	-0.070221
H	-1.798062	-3.265357	-0.478344
H	-4.016879	-3.997323	-0.051875
H	-5.107014	-3.148770	1.036669
H	-3.811768	-4.154785	1.685608
H	-2.777887	-2.245446	3.056319
H	-4.169030	-1.292581	2.549647
H	-2.539468	-0.672603	2.300656
H	-3.794307	-2.678270	-1.862948
H	-4.986136	-2.204251	-3.745351
H	-4.549119	-0.651061	-4.457023
H	-6.053662	-0.810224	-3.574066
H	-3.852286	1.297358	-2.867839
H	-3.808813	1.028123	-1.129640
H	-5.347345	1.112608	-1.975603
H	2.319761	-3.184688	0.576346
H	1.780052	-1.919045	1.683003
H	2.527434	0.229338	1.239011
H	2.020518	-2.465855	-2.043408
H	2.843118	-0.728687	-3.589473
H	3.488440	1.501464	-2.731845
H	0.828324	2.092769	0.334198
H	4.626554	3.808732	1.334279
H	-0.224585	3.385969	2.123500
H	3.552755	5.121232	3.131527
H	1.118408	4.911130	3.539698

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	1.426193
O1	C10	1.338249
O2	C10	1.203182
O3	C18	1.361705
O3	C21	1.364498
C4	C5	1.498392
C4	C8	1.509425
C4	C7	1.510527
C4	C6	1.516461
C5	H27	1.084221
C5	C9	1.474224
C5	C6	1.517382
C6	C10	1.478118
C6	H28	1.084389
C7	H30	1.091369
C7	H31	1.091261
C7	H29	1.089003
C8	H32	1.091842
C8	H33	1.091650
C8	H34	1.086716
C9	H35	1.086041
C9	C11	1.335176
C11	C13	1.498741
C11	C12	1.500255
C12	H38	1.092915
C12	H37	1.093071
C12	H36	1.089434
C13	H41	1.092777
C13	H39	1.092624
C13	H40	1.087347
C14	H43	1.092103
C14	H42	1.090310
C14	C15	1.502602
C15	C16	1.385898
C15	C17	1.391119
C16	C18	1.388859
C16	H44	1.082637
C17	C19	1.384881
C17	H45	1.082722
C18	C20	1.386691
C19	C20	1.386384
C19	H46	1.081936
C20	H47	1.081968
C21	C23	1.388549
C21	C22	1.390182
C22	H48	1.082073
C22	C24	1.386513
C23	C25	1.385488
C23	H49	1.082128
C24	H50	1.081913
C24	C26	1.386747
C25	C26	1.387035
C25	H51	1.082082
C26	H52	1.081508

Total SCF energy

	Value	Units
Total Energy	-1117.84817134	Eh
Nuclear Repulsion	2236.72357230	Eh
Electronic Energy	-3354.57174364	Eh
One Electron Energy	-5962.35342844	Eh
Two Electron Energy	2607.78168480	Eh
Potential Energy	-2230.70965638	Eh
Kinetic Energy	1112.86148504	Eh
Virial Ratio	2.00448096
Dispersion correction	-0.023515387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.91895	31.34615	-0.57280
y	-8.63704	8.04244	-0.59460
z	-3.87601	3.70097	-0.17504
μ [Debye]			2.14520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84817134	Eh
Final Single Point Energy	-1117.87168672
Nuclear Repulsion	2236.7235723	Eh
Dispersion correction	-0.023515387	Eh

Report data

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