Phenothrin_RR_CONF125_gas

Title:	Phenothrin_RR_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410854
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_CONF125_gas
O	0.632888	-2.778659	-0.077187
O	-0.184530	-1.328726	1.421045
O	3.049301	2.191339	0.103784
C	-2.958072	-2.336417	0.399406
C	-2.593469	-1.067979	-0.309449
C	-1.607310	-2.223606	-0.278127
C	-3.939342	-3.289090	-0.242662
C	-3.072209	-2.307769	1.904526
C	-3.180005	-0.654939	-1.597018
C	-0.342170	-2.043608	0.465015
C	-3.585145	0.571366	-1.935530
C	-4.128141	0.850696	-3.305306
C	-3.537361	1.766210	-1.031931
C	1.962537	-2.596101	0.420584
C	2.619380	-1.432348	-0.265699
C	2.547891	-0.161224	0.291767
C	3.252580	-1.614305	-1.489866
C	3.079478	0.924141	-0.392463
C	3.806744	-0.529697	-2.150871
C	3.714137	0.743536	-1.613868
C	2.004484	2.608337	0.878375
C	0.682124	2.317039	0.564559
C	2.309258	3.395029	1.979632
C	-0.329358	2.812197	1.371732
C	1.285620	3.894143	2.770156
C	-0.036828	3.600652	2.474895
H	-2.316877	-0.262457	0.361941
H	-1.505523	-2.789818	-1.197240
H	-4.963980	-2.959502	-0.062507
H	-3.831084	-4.288500	0.181795
H	-3.807626	-3.377536	-1.320212
H	-2.418283	-1.573143	2.366238
H	-2.832469	-3.283940	2.330871
H	-4.099347	-2.069053	2.186679
H	-3.270445	-1.431826	-2.350494
H	-5.149657	1.235890	-3.254422
H	-4.136173	-0.038692	-3.934210
H	-3.533272	1.613693	-3.814008
H	-4.516938	2.247125	-0.981154
H	-2.842575	2.517648	-1.416620
H	-3.240755	1.528538	-0.012610
H	2.480063	-3.525449	0.184264
H	1.957915	-2.472937	1.504238
H	2.059838	-0.022786	1.247485
H	3.310649	-2.603226	-1.927150
H	4.304424	-0.671422	-3.101022
H	4.130842	1.597911	-2.130779
H	0.439373	1.703976	-0.293769
H	3.344223	3.613735	2.207434
H	-1.358026	2.579835	1.129727
H	1.527601	4.508170	3.627526
H	-0.833468	3.982342	3.098806

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	1.336047
O1	C14	1.431457
O2	C10	1.204118
O3	C18	1.361236
O3	C21	1.365841
C4	C8	1.509713
C4	C5	1.498114
C4	C7	1.510870
C4	C6	1.515366
C5	C9	1.473927
C5	C6	1.519528
C5	H27	1.084497
C6	C10	1.478255
C6	H28	1.084309
C7	H29	1.091314
C7	H31	1.089167
C7	H30	1.091194
C8	H34	1.091608
C8	H32	1.086496
C8	H33	1.091859
C9	C11	1.335123
C9	H35	1.086029
C11	C13	1.498808
C11	C12	1.499719
C12	H36	1.092913
C12	H37	1.089310
C12	H38	1.093074
C13	H39	1.092442
C13	H41	1.087878
C13	H40	1.093331
C14	H42	1.089664
C14	H43	1.090641
C14	C15	1.502248
C15	C17	1.390193
C15	C16	1.389833
C16	H44	1.082016
C16	C18	1.388803
C17	H45	1.082845
C17	C19	1.385785
C18	C20	1.388251
C19	C20	1.384944
C19	H46	1.081923
C20	H47	1.082034
C21	C22	1.389954
C21	C23	1.387277
C22	C24	1.385570
C22	H48	1.082359
C23	H49	1.082071
C23	C25	1.386318
C24	C26	1.387157
C24	H50	1.081996
C25	H51	1.081974
C25	C26	1.386429
C26	H52	1.081475

Total SCF energy

	Value	Units
Total Energy	-1117.84748174	Eh
Nuclear Repulsion	2297.97541462	Eh
Electronic Energy	-3415.82289636	Eh
One Electron Energy	-6084.76369806	Eh
Two Electron Energy	2668.94080170	Eh
Potential Energy	-2230.70641151	Eh
Kinetic Energy	1112.85892976	Eh
Virial Ratio	2.00448265
Dispersion correction	-0.025493258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.13010	28.64460	-0.48550
y	-4.27394	3.89742	-0.37651
z	-5.33875	4.91666	-0.42209
μ [Debye]			1.89467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84748174	Eh
Final Single Point Energy	-1117.872975
Nuclear Repulsion	2297.97541462	Eh
Dispersion correction	-0.025493258	Eh

Report data

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