Phenothrin_RS_CONF222_water

Title:	Phenothrin_RS_CONF222_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416803
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_CONF222_water
O	-0.921297	-1.503001	1.425917
O	-2.513735	-0.023441	1.947349
O	3.315101	1.256890	-0.269952
C	-4.218408	-1.335663	-0.287968
C	-3.316972	-0.397543	-1.011312
C	-2.730526	-1.399959	-0.005969
C	-4.748754	-2.515933	-1.069340
C	-5.203126	-0.829025	0.737520
C	-3.309493	1.064439	-0.753168
C	-2.092077	-0.890380	1.215569
C	-2.252324	1.861422	-0.926253
C	-2.333357	3.335506	-0.674793
C	-0.909108	1.368672	-1.365081
C	-0.080802	-1.007812	2.479314
C	0.640169	0.237240	2.045326
C	1.654114	0.130557	1.093662
C	0.292407	1.482490	2.552204
C	2.305870	1.272608	0.651417
C	0.961695	2.617821	2.110667
C	1.962290	2.522387	1.159303
C	3.556839	0.107883	-0.990462
C	2.674914	-0.294229	-1.983792
C	4.718939	-0.600449	-0.733799
C	2.970843	-1.426027	-2.730046
C	5.007810	-1.727376	-1.492685
C	4.134341	-2.145583	-2.486439
H	-3.081938	-0.677421	-2.035128
H	-2.209192	-2.238086	-0.453219
H	-4.981012	-3.350956	-0.406227
H	-4.031527	-2.869213	-1.810951
H	-5.665352	-2.244985	-1.596596
H	-4.887828	0.073254	1.252633
H	-5.398232	-1.593399	1.492001
H	-6.152015	-0.607997	0.244542
H	-4.242401	1.512393	-0.424281
H	-1.620444	3.634727	0.098844
H	-3.329205	3.645343	-0.356699
H	-2.071495	3.902766	-1.572255
H	-0.138589	1.694537	-0.661948
H	-0.639234	1.799278	-2.333600
H	-0.852723	0.285258	-1.453914
H	0.623351	-1.816344	2.669245
H	-0.654023	-0.840151	3.391411
H	1.925268	-0.847028	0.713315
H	-0.492486	1.568435	3.292562
H	0.695765	3.589574	2.505815
H	2.479358	3.407406	0.810150
H	1.771061	0.271971	-2.174879
H	5.394289	-0.269853	0.045072
H	2.288519	-1.744139	-3.507251
H	5.916923	-2.281285	-1.299319
H	4.361119	-3.025616	-3.073820

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	1.338012
O1	C14	1.435719
O2	C10	1.210323
O3	C21	1.377603
O3	C18	1.366644
C4	C6	1.515734
C4	C8	1.509297
C4	C7	1.511571
C4	C5	1.488584
C5	C9	1.484616
C5	H27	1.087093
C5	C6	1.536057
C6	C10	1.469504
C6	H28	1.083641
C7	H30	1.090508
C7	H31	1.091588
C7	H29	1.091296
C8	H34	1.091912
C8	H33	1.091593
C8	H32	1.085754
C9	C11	1.335195
C9	H35	1.085885
C11	C12	1.497572
C11	C13	1.496530
C12	H37	1.090365
C12	H36	1.093752
C12	H38	1.093524
C13	H40	1.093747
C13	H41	1.088511
C13	H39	1.092833
C14	H42	1.088866
C14	C15	1.502764
C14	H43	1.090236
C15	C17	1.388708
C15	C16	1.394679
C16	C18	1.387316
C16	H44	1.083449
C17	H45	1.082393
C17	C19	1.389920
C18	C20	1.392100
C19	C20	1.383977
C19	H46	1.082204
C20	H47	1.082832
C21	C23	1.384950
C21	C22	1.387873
C22	C24	1.387601
C22	H48	1.083534
C23	H49	1.082604
C23	C25	1.388999
C24	C26	1.389544
C24	H50	1.082039
C25	H51	1.081985
C25	C26	1.387585
C26	H52	1.082083

Solvation input


CPCM Dielectric	-0.03069187Eh
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	-1117.85342354	Eh
Nuclear Repulsion	2341.11120903	Eh
Electronic Energy	-3458.96463257	Eh
One Electron Energy	-6172.42701330	Eh
Two Electron Energy	2713.46238073	Eh
Potential Energy	-2230.65044267	Eh
Kinetic Energy	1112.79701913	Eh
Virial Ratio	2.00454387
Dispersion correction	-0.028954970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.29475	21.70974	0.41499
y	-0.05259	-1.00558	-1.05817
z	-7.11741	6.24155	-0.87586
μ [Debye]			3.64734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85342354	Eh
Final Single Point Energy	-1117.88237851
CPCM Dielectric	-0.03069187	Eh
Nuclear Repulsion	2341.11120903	Eh
Dispersion correction	-0.028954970	Eh

Report data

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