Phenothrin_RS_CONF203_gas

Title:	Phenothrin_RS_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410326
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_CONF203_gas
O	-1.399529	-1.781853	-0.183534
O	-2.597055	-1.120179	1.585573
O	3.118855	1.112673	-0.547932
C	-4.907576	-0.558402	-0.381829
C	-4.022680	0.633035	-0.520932
C	-3.432164	-0.776379	-0.635404
C	-5.801738	-0.885699	-1.556331
C	-5.542016	-0.898724	0.944918
C	-3.690994	1.524034	0.618346
C	-2.477319	-1.229410	0.394710
C	-2.562647	2.225399	0.729299
C	-2.309434	3.116318	1.906397
C	-1.450765	2.165787	-0.271210
C	-0.320999	-2.152138	0.673979
C	0.537087	-0.964884	1.014220
C	1.454537	-0.498680	0.080336
C	0.402965	-0.303453	2.230706
C	2.238303	0.610100	0.366944
C	1.184663	0.807979	2.505270
C	2.108965	1.268660	1.579681
C	4.068274	0.300658	-1.092221
C	4.587720	-0.807350	-0.432781
C	4.546117	0.657310	-2.347044
C	5.583693	-1.555542	-1.043270
C	5.546895	-0.095166	-2.939125
C	6.068535	-1.208095	-2.294788
H	-4.075456	1.135746	-1.483694
H	-3.167761	-1.086244	-1.640048
H	-6.739745	-0.331440	-1.490393
H	-6.044512	-1.949499	-1.578705
H	-5.335999	-0.631973	-2.509622
H	-6.496655	-0.376235	1.034664
H	-4.928580	-0.637256	1.800854
H	-5.748495	-1.968727	1.003202
H	-4.433317	1.612000	1.405202
H	-3.141879	3.115240	2.609034
H	-2.133318	4.148236	1.592136
H	-1.412942	2.794892	2.442505
H	-1.229046	3.160477	-0.666607
H	-1.664317	1.510576	-1.113338
H	-0.532542	1.807910	0.201586
H	0.250224	-2.884436	0.103278
H	-0.690823	-2.638780	1.577784
H	1.560243	-1.000224	-0.874945
H	-0.323830	-0.649365	2.952290
H	1.079887	1.319804	3.452863
H	2.727114	2.131802	1.788596
H	4.228099	-1.085218	0.549382
H	4.133207	1.524027	-2.846488
H	5.986017	-2.416853	-0.526090
H	5.916428	0.188823	-3.915791
H	6.846461	-1.796371	-2.762105

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	1.342084
O1	C14	1.426768
O2	C10	1.201841
O3	C21	1.362723
O3	C18	1.365632
C4	C6	1.512830
C4	C7	1.511987
C4	C8	1.509500
C4	C5	1.490608
C5	H27	1.087389
C5	C9	1.483863
C5	C6	1.532404
C6	H28	1.084082
C6	C10	1.475839
C7	H29	1.091516
C7	H31	1.090896
C7	H30	1.091380
C8	H33	1.085033
C8	H32	1.091964
C8	H34	1.091301
C9	C11	1.333188
C9	H35	1.085322
C11	C12	1.497803
C11	C13	1.496948
C12	H37	1.092992
C12	H38	1.092897
C12	H36	1.089341
C13	H40	1.088157
C13	H39	1.093118
C13	H41	1.093044
C14	H43	1.091079
C14	H42	1.090071
C14	C15	1.503878
C15	C17	1.391157
C15	C16	1.389676
C16	H44	1.084104
C16	C18	1.387741
C17	C19	1.386261
C17	H45	1.081004
C18	C20	1.386059
C19	C20	1.386822
C19	H46	1.082070
C20	H47	1.082020
C21	C23	1.389286
C21	C22	1.390096
C22	C24	1.387246
C22	H48	1.082212
C23	C25	1.385040
C23	H49	1.082191
C24	H50	1.082218
C24	C26	1.386394
C25	H51	1.082165
C25	C26	1.387764
C26	H52	1.081491

Total SCF energy

	Value	Units
Total Energy	-1117.84404706	Eh
Nuclear Repulsion	2287.28038017	Eh
Electronic Energy	-3405.12442723	Eh
One Electron Energy	-6063.48287205	Eh
Two Electron Energy	2658.35844482	Eh
Potential Energy	-2230.70270276	Eh
Kinetic Energy	1112.85865570	Eh
Virial Ratio	2.00447981
Dispersion correction	-0.027622211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.56891	22.76159	0.19268
y	5.15462	-5.37884	-0.22423
z	0.41304	-0.76783	-0.35479
μ [Debye]			1.17386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84404706	Eh
Final Single Point Energy	-1117.87166927
Nuclear Repulsion	2287.28038017	Eh
Dispersion correction	-0.027622211	Eh

Report data

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