Phenothrin_RS_CONF41_water

Title:	Phenothrin_RS_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409926
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_CONF41_water
O	-2.426134	1.694330	-1.418206
O	-2.294956	-0.533018	-1.565161
O	2.436056	-0.700979	-0.427606
C	-4.812094	-0.592603	0.263626
C	-3.647665	-0.498106	1.185497
C	-3.780974	0.490051	0.014796
C	-6.137626	-0.080340	0.776924
C	-4.967071	-1.760931	-0.678219
C	-2.571595	-1.515547	1.238950
C	-2.782904	0.453371	-1.062161
C	-1.335728	-1.262685	1.678552
C	-0.298971	-2.338711	1.766476
C	-0.913561	0.111528	2.116527
C	-1.266870	1.851038	-2.251318
C	-0.027806	1.769969	-1.405926
C	0.710144	0.594820	-1.336258
C	0.352144	2.865209	-0.634230
C	1.807056	0.512990	-0.489208
C	1.452674	2.774016	0.203247
C	2.184659	1.597865	0.290998
C	3.775194	-0.763400	-0.129344
C	4.173089	-1.633809	0.873426
C	4.707786	-0.029185	-0.850834
C	5.526236	-1.778011	1.150253
C	6.055310	-0.175242	-0.556826
C	6.470123	-1.049102	0.440663
H	-3.846226	-0.007254	2.135456
H	-4.083284	1.491670	0.296040
H	-6.012765	0.765125	1.454383
H	-6.664885	-0.866537	1.320557
H	-6.778388	0.242211	-0.045737
H	-5.491978	-1.453746	-1.584266
H	-5.569868	-2.534336	-0.198668
H	-4.029625	-2.220103	-0.977313
H	-2.820661	-2.526450	0.930971
H	0.069263	-2.446090	2.790254
H	0.571715	-2.093690	1.153103
H	-0.680894	-3.306286	1.441314
H	0.163549	0.170242	2.271868
H	-1.390443	0.392251	3.059263
H	-1.186814	0.878944	1.389238
H	-1.371763	2.840703	-2.692432
H	-1.258217	1.119191	-3.059114
H	0.435159	-0.263811	-1.935852
H	-0.210446	3.788780	-0.691347
H	1.747415	3.624906	0.803156
H	3.031625	1.537961	0.962208
H	3.431803	-2.196273	1.427381
H	4.389288	0.643611	-1.637333
H	5.839540	-2.459376	1.930201
H	6.784812	0.393271	-1.118478
H	7.523158	-1.161911	0.660995

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	1.339415
O1	C14	1.436150
O2	C10	1.209986
O3	C21	1.373371
O3	C18	1.368633
C4	C7	1.510935
C4	C8	1.508668
C4	C5	1.488177
C4	C6	1.515673
C5	H27	1.087559
C5	C9	1.481881
C5	C6	1.537780
C6	H28	1.083388
C6	C10	1.468784
C7	H30	1.091625
C7	H29	1.090574
C7	H31	1.091506
C8	H32	1.091243
C8	H33	1.091553
C8	H34	1.085864
C9	C11	1.335873
C9	H35	1.085730
C11	C12	1.496806
C11	C13	1.502833
C12	H37	1.092866
C12	H36	1.093274
C12	H38	1.089861
C13	H40	1.093148
C13	H41	1.092037
C13	H39	1.089837
C14	H42	1.088587
C14	H43	1.090050
C14	C15	1.502178
C15	C16	1.389388
C15	C17	1.392633
C16	C18	1.388310
C16	H44	1.082764
C17	H45	1.082937
C17	C19	1.385947
C18	C20	1.388618
C19	H46	1.082024
C19	C20	1.388104
C20	H47	1.082341
C21	C23	1.389009
C21	C22	1.386175
C22	H48	1.082930
C22	C24	1.388681
C23	H49	1.082902
C23	C25	1.386937
C24	H50	1.082006
C24	C26	1.387714
C25	C26	1.389491
C25	H51	1.082050
C26	H52	1.081737

Solvation input


CPCM Dielectric	-0.03023684Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85156746	Eh
Nuclear Repulsion	2314.83699410	Eh
Electronic Energy	-3432.68856156	Eh
One Electron Energy	-6120.27679189	Eh
Two Electron Energy	2687.58823033	Eh
Potential Energy	-2230.65927607	Eh
Kinetic Energy	1112.80770860	Eh
Virial Ratio	2.00453255
Dispersion correction	-0.028729781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.50615	16.86253	0.35638
y	-5.02512	6.32218	1.29706
z	10.32597	-9.45766	0.86831
μ [Debye]			4.06953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85156746	Eh
Final Single Point Energy	-1117.88029724
CPCM Dielectric	-0.03023684	Eh
Nuclear Repulsion	2314.8369941	Eh
Dispersion correction	-0.028729781	Eh

Report data

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