Phenothrin_RS_CONF25_gas

Title:	Phenothrin_RS_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417124
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_CONF25_gas
O	-2.347386	1.929332	-0.611978
O	-2.199932	-0.029388	-1.687503
O	2.775643	0.165539	-1.161333
C	-4.471804	-1.020792	0.153583
C	-3.243144	-1.168050	0.982039
C	-3.540112	0.166370	0.290003
C	-5.782831	-0.876577	0.893152
C	-4.619022	-1.768778	-1.149346
C	-2.092421	-2.009994	0.573458
C	-2.640795	0.631286	-0.784354
C	-0.830397	-1.786443	0.940288
C	0.288462	-2.666921	0.477010
C	-0.426997	-0.617430	1.787053
C	-1.454771	2.544208	-1.541267
C	-0.025746	2.475424	-1.076823
C	0.739186	1.332121	-1.293669
C	0.545470	3.557523	-0.418733
C	2.056885	1.288306	-0.867529
C	1.867783	3.508199	-0.002144
C	2.635066	2.378584	-0.228483
C	3.475316	-0.495991	-0.198578
C	4.442583	-1.385315	-0.652651
C	3.231393	-0.366331	1.163572
C	5.159966	-2.144310	0.255691
C	3.963176	-1.130833	2.061070
C	4.927761	-2.021569	1.618608
H	-3.404416	-1.117658	2.056355
H	-3.884572	0.960222	0.942618
H	-6.513629	-0.332821	0.292142
H	-5.665067	-0.340870	1.836020
H	-6.203585	-1.857270	1.121967
H	-5.052244	-2.751880	-0.954552
H	-3.683481	-1.909202	-1.680836
H	-5.300002	-1.238730	-1.817199
H	-2.304066	-2.860890	-0.065156
H	0.856073	-3.069434	1.319041
H	1.000100	-2.101688	-0.128961
H	-0.071666	-3.502036	-0.122283
H	0.085007	0.132727	1.178168
H	0.274129	-0.922840	2.566691
H	-1.270418	-0.123073	2.264855
H	-1.776492	3.584202	-1.599696
H	-1.563690	2.099620	-2.531280
H	0.314573	0.474374	-1.799373
H	-0.041103	4.450174	-0.239993
H	2.309634	4.361273	0.495403
H	3.671289	2.346030	0.083052
H	4.618671	-1.479742	-1.716065
H	2.474019	0.311739	1.531726
H	5.908915	-2.835898	-0.106895
H	3.766759	-1.026316	3.120139
H	5.491130	-2.614545	2.325962

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	1.341911
O1	C14	1.427730
O2	C10	1.202717
O3	C21	1.361639
O3	C18	1.365115
C4	C5	1.489171
C4	C7	1.512135
C4	C8	1.509563
C4	C6	1.515260
C5	C9	1.483230
C5	H27	1.087521
C5	C6	1.532247
C6	H28	1.083863
C6	C10	1.476198
C7	H31	1.091398
C7	H29	1.091306
C7	H30	1.090803
C8	H33	1.085098
C8	H34	1.091198
C8	H32	1.091840
C9	C11	1.333133
C9	H35	1.084733
C11	C13	1.498777
C11	C12	1.497235
C12	H36	1.092344
C12	H37	1.092299
C12	H38	1.089156
C13	H41	1.088137
C13	H40	1.092103
C13	H39	1.093446
C14	C15	1.504178
C14	H42	1.090186
C14	H43	1.090710
C15	C16	1.392582
C15	C17	1.389355
C16	C18	1.385585
C16	H44	1.082480
C17	C19	1.387260
C17	H45	1.082978
C18	C20	1.389741
C19	H46	1.081906
C19	C20	1.384190
C20	H47	1.082530
C21	C23	1.389879
C21	C22	1.390210
C22	H48	1.082023
C22	C24	1.384123
C23	H49	1.081171
C23	C25	1.387614
C24	H50	1.081983
C24	C26	1.387994
C25	C26	1.385499
C25	H51	1.082188
C26	H52	1.081367

Total SCF energy

	Value	Units
Total Energy	-1117.84312362	Eh
Nuclear Repulsion	2341.67991459	Eh
Electronic Energy	-3459.52303821	Eh
One Electron Energy	-6172.26884406	Eh
Two Electron Energy	2712.74580585	Eh
Potential Energy	-2230.70159920	Eh
Kinetic Energy	1112.85847558	Eh
Virial Ratio	2.00447914
Dispersion correction	-0.029607930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.42659	15.39287	-0.03372
y	-10.81583	11.30704	0.49121
z	8.57809	-7.85446	0.72363
μ [Debye]			2.22471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84312362	Eh
Final Single Point Energy	-1117.87273155
Nuclear Repulsion	2341.67991459	Eh
Dispersion correction	-0.029607930	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License