Phenothrin_RS_CONF259_gas

Title:	Phenothrin_RS_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410305
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_RS_CONF259_gas
O	-1.493320	2.426780	0.307041
O	-0.530526	0.502739	0.905001
O	3.501265	0.655539	-1.888220
C	-3.193422	-0.685848	-0.270426
C	-3.405004	-0.632801	1.212489
C	-2.895416	0.599924	0.479327
C	-4.419586	-0.648982	-1.151324
C	-2.078428	-1.525779	-0.841332
C	-2.587413	-1.407683	2.168519
C	-1.518328	1.121758	0.603791
C	-3.057468	-2.299282	3.044835
C	-2.123122	-3.021651	3.969878
C	-4.499027	-2.679370	3.202513
C	-0.211694	3.055769	0.260169
C	0.563826	2.639965	-0.958246
C	1.691849	1.843884	-0.827738
C	0.134247	3.028020	-2.223280
C	2.377521	1.421481	-1.959455
C	0.834258	2.617437	-3.345792
C	1.952138	1.807098	-3.221950
C	3.605443	-0.339130	-0.958609
C	4.867334	-0.569915	-0.428440
C	2.528179	-1.132735	-0.582298
C	5.051822	-1.602260	0.477597
C	2.726503	-2.154732	0.332890
C	3.983724	-2.397036	0.866366
H	-4.443129	-0.516449	1.506018
H	-3.631223	1.383754	0.342107
H	-5.216207	-0.041594	-0.719433
H	-4.815785	-1.655230	-1.300784
H	-4.183103	-0.235157	-2.133357
H	-1.746702	-1.123646	-1.800483
H	-2.442706	-2.539821	-1.014498
H	-1.211139	-1.595737	-0.191583
H	-1.519020	-1.237504	2.151111
H	-2.370338	-2.819693	5.015447
H	-1.085465	-2.731420	3.810661
H	-2.194816	-4.104404	3.837691
H	-5.172085	-2.137273	2.542484
H	-4.833765	-2.514506	4.229117
H	-4.635865	-3.744234	3.000472
H	0.352743	2.852080	1.172211
H	-0.434166	4.122433	0.231968
H	2.015462	1.532376	0.157007
H	-0.746638	3.648738	-2.330578
H	0.503960	2.920590	-4.330496
H	2.497468	1.472983	-4.094705
H	5.695199	0.057291	-0.731937
H	1.539731	-0.954337	-0.984639
H	6.037749	-1.778695	0.887044
H	1.883855	-2.765786	0.628182
H	4.129282	-3.197117	1.579343

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	1.338570
O1	C14	1.428422
O2	C10	1.204020
O3	C18	1.361816
O3	C21	1.365429
C4	C7	1.510238
C4	C6	1.517942
C4	C5	1.498872
C4	C8	1.508187
C5	C9	1.477461
C5	C6	1.522110
C5	H27	1.085081
C6	H28	1.083804
C6	C10	1.477895
C7	H31	1.091588
C7	H29	1.090896
C7	H30	1.091717
C8	H33	1.091314
C8	H34	1.085937
C8	H32	1.091661
C9	H35	1.082002
C9	C11	1.335601
C11	C13	1.499140
C11	C12	1.500175
C12	H38	1.093146
C12	H37	1.089181
C12	H36	1.093214
C13	H40	1.092312
C13	H39	1.087435
C13	H41	1.092465
C14	C15	1.502950
C14	H42	1.091741
C14	H43	1.089982
C15	C16	1.386800
C15	C17	1.391199
C16	H44	1.082352
C16	C18	1.389012
C17	H45	1.082941
C17	C19	1.385145
C18	C20	1.386919
C19	C20	1.386233
C19	H46	1.081961
C20	H47	1.081998
C21	C22	1.388060
C21	C23	1.389934
C22	C24	1.385884
C22	H48	1.082062
C23	H49	1.082004
C23	C25	1.386138
C24	C26	1.386955
C24	H50	1.082048
C25	C26	1.387052
C25	H51	1.081961
C26	H52	1.081505

Total SCF energy

	Value	Units
Total Energy	-1117.84492692	Eh
Nuclear Repulsion	2282.88190179	Eh
Electronic Energy	-3400.72682871	Eh
One Electron Energy	-6054.73756071	Eh
Two Electron Energy	2654.01073200	Eh
Potential Energy	-2230.70288651	Eh
Kinetic Energy	1112.85795959	Eh
Virial Ratio	2.00448123
Dispersion correction	-0.025264460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.48931	23.62265	-0.86666
y	-16.82953	16.89331	0.06378
z	10.81500	-10.79682	0.01818
μ [Debye]			2.20931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84492692	Eh
Final Single Point Energy	-1117.87019138
Nuclear Repulsion	2282.88190179	Eh
Dispersion correction	-0.025264460	Eh

Report data

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