Phenothrin_RR_CONF74_water

Title:	Phenothrin_RR_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410371
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_CONF74_water
O	0.423174	-2.428277	0.064375
O	-0.414837	-1.278988	-1.668744
O	3.332182	1.723184	0.851521
C	-2.185266	-0.153846	0.718208
C	-3.000299	-1.016862	-0.198177
C	-1.691906	-1.542579	0.340654
C	-2.624453	0.019185	2.150718
C	-1.518376	1.072975	0.149025
C	-4.260233	-1.663770	0.234308
C	-0.529905	-1.717597	-0.547027
C	-5.477657	-1.390627	-0.243717
C	-6.684459	-2.131105	0.247256
C	-5.752901	-0.358921	-1.295077
C	1.647764	-2.693130	-0.614677
C	2.740988	-1.743545	-0.206589
C	2.477931	-0.424739	0.146139
C	4.054377	-2.203518	-0.217882
C	3.531306	0.425275	0.459828
C	5.094568	-1.347996	0.110793
C	4.842877	-0.026583	0.445265
C	2.298780	2.459877	0.326326
C	1.604086	3.282401	1.201166
C	1.993748	2.446110	-1.029561
C	0.599495	4.105931	0.712149
C	0.977664	3.264333	-1.501528
C	0.277922	4.097215	-0.637862
H	-2.965648	-0.708045	-1.238150
H	-1.757774	-2.273945	1.139232
H	-3.053373	-0.888773	2.573011
H	-3.376605	0.807351	2.223537
H	-1.779635	0.309766	2.777735
H	-0.583885	1.289811	0.671522
H	-2.172948	1.936798	0.278832
H	-1.301263	0.990437	-0.913727
H	-4.173205	-2.425423	1.004044
H	-6.427724	-2.897384	0.978341
H	-7.209639	-2.615843	-0.579870
H	-7.402502	-1.448759	0.709307
H	-4.899061	0.281266	-1.509047
H	-6.580765	0.285090	-0.989549
H	-6.061310	-0.830841	-2.231827
H	1.506031	-2.666556	-1.696701
H	1.923675	-3.712897	-0.347990
H	1.464088	-0.047126	0.183926
H	4.262339	-3.234128	-0.477861
H	6.113550	-1.711629	0.106582
H	5.652127	0.645017	0.701222
H	1.853262	3.282237	2.254723
H	2.540774	1.811460	-1.715272
H	0.061033	4.749193	1.395645
H	0.738145	3.252828	-2.556730
H	-0.510872	4.733907	-1.015414

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	1.425089
O1	C10	1.336876
O2	C10	1.209904
O3	C18	1.370271
O3	C21	1.373487
C4	C7	1.508280
C4	C8	1.507913
C4	C6	1.521358
C4	C5	1.499612
C5	H27	1.085409
C5	C9	1.480867
C5	C6	1.509506
C6	H28	1.084879
C6	C10	1.472703
C7	H30	1.091898
C7	H31	1.091469
C7	H29	1.089354
C8	H33	1.091561
C8	H34	1.087838
C8	H32	1.092380
C9	C11	1.336127
C9	H35	1.086362
C11	C12	1.498577
C11	C13	1.498511
C12	H38	1.093011
C12	H36	1.089762
C12	H37	1.093125
C13	H39	1.088423
C13	H40	1.092454
C13	H41	1.093309
C14	C15	1.504455
C14	H42	1.091591
C14	H43	1.089575
C15	C17	1.391651
C15	C16	1.390275
C16	C18	1.389433
C16	H44	1.082542
C17	H45	1.083049
C17	C19	1.386341
C18	C20	1.387302
C19	C20	1.386128
C19	H46	1.081929
C20	H47	1.082334
C21	C23	1.389843
C21	C22	1.387260
C22	H48	1.082622
C22	C24	1.387999
C23	H49	1.082690
C23	C25	1.387324
C24	H50	1.082079
C24	C26	1.387809
C25	C26	1.388975
C25	H51	1.082106
C26	H52	1.081720

Solvation input


CPCM Dielectric	-0.02970330Eh
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	-1117.85654991	Eh
Nuclear Repulsion	2288.73258077	Eh
Electronic Energy	-3406.58913068	Eh
One Electron Energy	-6067.23831658	Eh
Two Electron Energy	2660.64918590	Eh
Potential Energy	-2230.64988160	Eh
Kinetic Energy	1112.79333168	Eh
Virial Ratio	2.00455001
Dispersion correction	-0.026955716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.98146	31.36275	-0.61871
y	-1.06888	0.71223	-0.35665
z	1.69839	-1.19325	0.50514
μ [Debye]			2.22340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85654991	Eh
Final Single Point Energy	-1117.88350563
CPCM Dielectric	-0.0297033	Eh
Nuclear Repulsion	2288.73258077	Eh
Dispersion correction	-0.026955716	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License