Phenothrin_RS_CONF320_water

Title:	Phenothrin_RS_CONF320_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416770
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_CONF320_water
O	-1.856921	1.222269	-0.104176
O	-3.449079	1.851822	1.319641
O	2.960857	0.129962	-1.496645
C	-3.535104	-1.093898	-1.010856
C	-2.982678	-1.566280	0.289608
C	-3.705574	-0.212714	0.210509
C	-4.821571	-1.739046	-1.476070
C	-2.632253	-0.731846	-2.166418
C	-1.530028	-1.659660	0.571473
C	-3.007579	1.044540	0.525923
C	-1.018537	-1.684526	1.805178
C	0.450690	-1.839413	2.040788
C	-1.879050	-1.572777	3.031232
C	-1.067655	2.367970	0.239251
C	0.165013	2.342612	-0.614848
C	0.995394	1.224286	-0.619637
C	0.490049	3.445909	-1.394233
C	2.141342	1.226005	-1.401711
C	1.640951	3.435512	-2.170340
C	2.474169	2.329372	-2.176498
C	3.297631	-0.580810	-0.372446
C	3.421671	-1.956281	-0.512238
C	3.568810	0.036789	0.842361
C	3.819166	-2.719512	0.576071
C	3.954985	-0.741134	1.924391
C	4.079976	-2.118442	1.800013
H	-3.584988	-2.307642	0.808176
H	-4.700553	-0.213484	0.639348
H	-4.610034	-2.655279	-2.030402
H	-5.375275	-1.070607	-2.138028
H	-5.474605	-1.998972	-0.642174
H	-1.624446	-0.443916	-1.882475
H	-3.061276	0.083372	-2.751014
H	-2.544627	-1.595400	-2.828350
H	-0.855545	-1.747064	-0.274711
H	1.005659	-1.957613	1.110749
H	0.657351	-2.709097	2.670322
H	0.853083	-0.973839	2.572711
H	-2.335272	-2.534746	3.282133
H	-2.692375	-0.856423	2.904777
H	-1.294253	-1.264525	3.898839
H	-0.805553	2.326224	1.299572
H	-1.631530	3.285469	0.064444
H	0.745849	0.358910	-0.015630
H	-0.158273	4.312823	-1.398549
H	1.892470	4.295949	-2.775407
H	3.371983	2.314352	-2.780702
H	3.211699	-2.423065	-1.466365
H	3.486809	1.110899	0.950198
H	3.914444	-3.791522	0.464710
H	4.165165	-0.260358	2.870905
H	4.382090	-2.716524	2.648793

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	C14	1.433009
O1	C10	1.323868
O2	C10	1.215160
O3	C18	1.371834
O3	C21	1.372019
C4	C5	1.489807
C4	C7	1.512494
C4	C6	1.515677
C4	C8	1.510478
C5	C9	1.482687
C5	H27	1.086880
C5	C6	1.536547
C6	C10	1.472199
C6	H28	1.083461
C7	H30	1.091598
C7	H31	1.090595
C7	H29	1.091565
C8	H33	1.091052
C8	H32	1.085911
C8	H34	1.091585
C9	C11	1.335765
C9	H35	1.085631
C11	C13	1.502058
C11	C12	1.496038
C12	H38	1.092740
C12	H37	1.093331
C12	H36	1.089465
C13	H39	1.093835
C13	H41	1.090756
C13	H40	1.091170
C14	H42	1.093033
C14	H43	1.091016
C14	C15	1.499866
C15	C17	1.389372
C15	C16	1.392914
C16	H44	1.084423
C16	C18	1.387386
C17	H45	1.082534
C17	C19	1.388173
C18	C20	1.388700
C19	C20	1.384860
C19	H46	1.081536
C20	H47	1.082293
C21	C22	1.388110
C21	C23	1.389504
C22	C24	1.387422
C22	H48	1.082744
C23	H49	1.082620
C23	C25	1.387474
C24	C26	1.388287
C24	H50	1.081982
C25	H51	1.082225
C25	C26	1.388550
C26	H52	1.081389

Solvation input


CPCM Dielectric	-0.03023218Eh
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	-1117.85065596	Eh
Nuclear Repulsion	2350.01391354	Eh
Electronic Energy	-3467.86456950	Eh
One Electron Energy	-6189.27010221	Eh
Two Electron Energy	2721.40553271	Eh
Potential Energy	-2230.64891079	Eh
Kinetic Energy	1112.79825482	Eh
Virial Ratio	2.00454027
Dispersion correction	-0.029595848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.37274	13.01144	0.63870
y	-12.87026	12.15119	-0.71907
z	4.87317	-4.97823	-0.10507
μ [Debye]			2.45916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85065596	Eh
Final Single Point Energy	-1117.88025181
CPCM Dielectric	-0.03023218	Eh
Nuclear Repulsion	2350.01391354	Eh
Dispersion correction	-0.029595848	Eh

Report data

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